Molecule card · MolClass #55364
CD 00758
CD 00758: 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
- CD 00758Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 55364
- InChIKey
- NBUVXZLQSFVQLE-SFQUDFHCSA-N
- Canonical SMILES
- O=C4Nc1ccccc1C4(=Cc3cccc2ccccc23)
- Standard InChI
- InChI=1S/C19H13NO/c21-19-17(16-10-3-4-11-18(16)20-19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,20,21)/b17-12+
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2C=C3[CH]Nc4ccccc34
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.
- 1814-1809#24366
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.367
- 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 · CD 00758