Molecule card · MolClass #81293
S 12909
S 12909: 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
- S 12909Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81293
- InChIKey
- BMJBYWJCQGXHFI-SDNWHVSQSA-N
- Canonical SMILES
- O=C2C(CCc1ccccc12)=Cc3ccncc3
- Standard InChI
- InChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2/b14-11+
- Stored Murcko scaffold
- n1ccc(cc1)C=C2[CH]c3ccccc3CC2
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(=Cc2ccncc2)CCc2ccccc21#151868
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.664
- 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 · S 12909