Free tool
QSAR Calculator
Paste a SMILES string to get instant physicochemical descriptors, drug-likeness flags, and — for supported targets — a predicted activity from a trained QSAR model.
Input
Enter a SMILES string
Select which activity models to run, then calculate.
Structure
Descriptors
Drug-likeness
A note on accuracy —
descriptors (MW, LogP, TPSA, etc.) are exact RDKit calculations. Activity predictions are estimates from a machine learning model trained on public ChEMBL data — treat them as a rough potency ranking, not a lab measurement. Each prediction shows a confidence level based on how similar the input molecule is to the training data.
Batch mode
Upload a CSV of SMILES
CSV should have a column named smiles (or SMILES will be read from the first column). Up to 100 rows per upload. Structure images are skipped in batch mode for speed.
Available targets
Supported activity predictions
Descriptors and drug-likeness checks work for any valid molecule. Activity predictions are available for the targets below — more will be added as new models are trained.
HDAC11 (ChEMBL CHEMBL3310)