Molecule card · MolClass #80477
JA 00093
JA 00093: 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 00093Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80477
- InChIKey
- HGVZIVPEFORADV-CNHKJKLMSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=NN=Cc2cc(cc(c2(O))Br)Br)
- Standard InChI
- InChI=1S/C15H9Br2N3O2/c16-9-5-8(14(21)11(17)6-9)7-18-20-13-10-3-1-2-4-12(10)19-15(13)22/h1-7,21H,(H,19,20,22)/b18-7+
- 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
- 423.058 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.793
- 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 00093