Molecule card · MolClass #81008
JA 00113
JA 00113: 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
- JA 00113Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81008
- InChIKey
- MRZBAUSQFYWHHC-QOBMTOCASA-N
- Canonical SMILES
- Cc1ccc(cc1)C(C#N)=C2C=CC(=NO)C(=C2)Cl
- Standard InChI
- InChI=1S/C15H11ClN2O/c1-10-2-4-11(5-3-10)13(9-17)12-6-7-15(18-19)14(16)8-12/h2-8,19H,1H3/b13-12+,18-15+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2C=C[CH]C=C2
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.
- JA 00123#57328
- S 09951#81266
- COc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1#150805
- Cc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1#151796
- Cc1ccc(cc1)C(C#N)=c1ccc(=NO)c(Cl)c1Cl#154531
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
- 56.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.714 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.186
- 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 · JA 00113