Molecule card · MolClass #80478
JA 00122
JA 00122: 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 00122Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80478
- InChIKey
- XVFKTKNVDOPQLA-RQZCQDPDSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=NN=Cc2ccccc2Cl)
- Standard InChI
- InChI=1S/C15H10ClN3O/c16-12-7-3-1-5-10(12)9-17-19-14-11-6-2-4-8-13(11)18-15(14)20/h1-9H,(H,18,19,20)/b17-9+
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.225
- 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 00122