Molecule card · MolClass #62219
RJC 00145
RJC 00145: 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
- RJC 00145Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62219
- InChIKey
- ZNSDCNJMPKNYLO-CSKARUKUSA-N
- Canonical SMILES
- O=C1C(COc2ccccc12)=Cc3cccs3
- Standard InChI
- InChI=1S/C14H10O2S/c15-14-10(8-11-4-3-7-17-11)9-16-13-6-2-1-5-12(13)14/h1-8H,9H2/b10-8+
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(=Cc3sccc3)C1
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.
- O=C1C(=Cc2cccs2)COc2ccccc21#150848
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.468
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 00145