Molecule card · MolClass #24450
0596-0032
0596-0032: 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
- 0596-0032Compound aggregation · compound_name
- MolClass ID
- 24450
- InChIKey
- BNBBLDQDZZCMRB-OAMFTAOGSA-N
- Canonical SMILES
- Oc4ccc(cc4(C=Nc2nc(cn2(N=Cc1ccccc1))c3ccccc3))Br
- Standard InChI
- InChI=1S/C23H17BrN4O/c24-20-11-12-22(29)19(13-20)15-25-23-27-21(18-9-5-2-6-10-18)16-28(23)26-14-17-7-3-1-4-8-17/h1-16,29H/b25-15+,26-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc(cn2N=Cc3ccccc3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.072
- 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.
Compound aggregation
Dataset #16 · 0596-0032