Molecule card · MolClass #59799
JA 00094
JA 00094: 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 00094Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 59799
- InChIKey
- YUUOZECVZZSAST-CAOOACKPSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=NN=C2C(=O)Nc1ccccc12))Br
- Standard InChI
- InChI=1S/C15H10BrN3O2/c16-10-5-6-13(20)9(7-10)8-17-19-14-11-3-1-2-4-12(11)18-15(14)21/h1-8,20H,(H,18,19,21)/b17-8+
- Stored Murcko scaffold
- N(N=C1[CH]Nc2ccccc12)=Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.995
- 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 00094