Molecule card · MolClass #80627
RJC 00155
RJC 00155: 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 00155Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80627
- InChIKey
- Not recorded
- Canonical SMILES
- O=C3C(=Cc1c[nH]c2ccccc12)CSc4ccccc34
- Standard InChI
- null
- Stored Murcko scaffold
- S1c2ccccc2[CH]C(=Cc3c[nH]c4ccccc34)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.039
- 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 00155