Molecule card · MolClass #20016
1532
1532: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 20016
- InChIKey
- Not recorded
- Canonical SMILES
- O=C3CN(CCN3(Cc1nc2cc[nH]cc2(n1)))S(=O)(=O)c5cc4ccc(cc4s5)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(nc-2c[nH]ccc12)CN3[CH]CN(Sc4sc5ccccc5c4)CC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.948 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.667
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Thrombin Molecule Binding
Dataset #14 · 1532