Molecule card · MolClass #24475
8013-1348
8013-1348: 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
- Imported compound names
- 8013-1348Compound aggregation · compound_name
- MolClass ID
- 24475
- InChIKey
- BNSHKSGHHCPPDV-VMPITWQZSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1)Cl)c2cccs2
- Standard InChI
- InChI=1S/C13H9ClOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+
- Stored Murcko scaffold
- s1cccc1[CH]C=Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.532
- 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.
Compound aggregation
Dataset #16 · 8013-1348