---
license: cc-by-4.0
task_categories:
- tabular-classification
tags:
- chemistry
- molecular-property-prediction
- cosmetic-safety
- hair-health
- toxicity
size_categories:
- 1K<n<100K
---

# Folliscan Multi-task Dataset (v1)

Joint hair-health activity (6 tasks),
toxicity (Tox21, 12 tasks) and
cosmetic-safety (3 tasks) labels for
53491 unique molecules (canonical SMILES, salts stripped).

Sources: ChEMBL REST bioactivities (pChEMBL-thresholded, consensus-labelled),
Tox21 (MoleculeNet/DeepChem release), curated LLNA-informed sensitization set,
curated EU CosIng Annex II representative set, documented irritant classes.
Built 2026-08-30.

Split: Bemis-Murcko scaffold grouping (80/10/10), leakage-checked per scaffold key.
Labels: `labels` JSON list of 21 floats (-1 = unlabelled); `mask` JSON list of 0/1.

## Task statistics

| task | group | labelled | positive | positive_rate |
|---|---|---|---|---|
| SULT1A1_active | hair | 39770 | 6939 | 0.174 |
| AR_antagonist | hair | 10 | 0 | 0.0 |
| SRD5A1_inhibitor | hair | 1966 | 1207 | 0.614 |
| Wnt_bcatenin_activator | hair | 35 | 15 | 0.429 |
| FGF7_KGF_active | hair | 4741 | 1689 | 0.356 |
| hair_growth_lit_positive | hair | 4 | 4 | 1.0 |
| NR-AR | tox | 7078 | 300 | 0.042 |
| NR-AR-LBD | tox | 6593 | 232 | 0.035 |
| NR-AhR | tox | 6384 | 756 | 0.118 |
| NR-Aromatase | tox | 5662 | 284 | 0.05 |
| NR-ER | tox | 6053 | 774 | 0.128 |
| NR-ER-LBD | tox | 6788 | 340 | 0.05 |
| NR-PPAR-gamma | tox | 6296 | 184 | 0.029 |
| SR-ARE | tox | 5695 | 907 | 0.159 |
| SR-ATAD5 | tox | 6902 | 259 | 0.038 |
| SR-HSE | tox | 6312 | 356 | 0.056 |
| SR-MMP | tox | 5679 | 903 | 0.159 |
| SR-p53 | tox | 6614 | 412 | 0.062 |
| skin_sensitizer | safety | 23 | 11 | 0.478 |
| cosing_prohibited | safety | 0 | 0 | nan |
| irritancy_alert | safety | 4 | 0 | 0.0 |