Molecule card · MolClass #81100
ML 00267
ML 00267: 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
- ML 00267Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81100
- InChIKey
- FJOVOJOMPBZIEX-CAOOACKPSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=NNC(NC2CC1CCC2(C1))=S))Br
- Standard InChI
- InChI=1S/C15H18BrN3OS/c16-12-3-4-14(20)11(7-12)8-17-19-15(21)18-13-6-9-1-2-10(13)5-9/h3-4,7-10,13,20H,1-2,5-6H2,(H2,18,19,21)/b17-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]NC2CC3CCC2C3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.914
- 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 · ML 00267