Molecule card · MolClass #80495
JP 00336
JP 00336: 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
- JP 00336Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80495
- InChIKey
- JQOCINUGFIYVPF-KRXBUXKQSA-N
- Canonical SMILES
- O=C(C=Cc1ccc2OCOc2(c1))Nc3ccc(cc3)Br
- Standard InChI
- InChI=1S/C16H12BrNO3/c17-12-3-5-13(6-4-12)18-16(19)8-2-11-1-7-14-15(9-11)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-2+
- Stored Murcko scaffold
- O1c2ccc(C=C[CH]Nc3ccccc3)cc2OC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.176 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.552
- 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 · JP 00336