Molecule card · MolClass #24452
8004-2736
8004-2736: 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
- 8004-2736Compound aggregation · compound_name
- MolClass ID
- 24452
- InChIKey
- BZFLBXIMBJCOFL-YBFXNURJSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=Nc2cccc1ccccc12))Br
- Standard InChI
- InChI=1S/C17H12BrNO/c18-14-8-9-17(20)13(10-14)11-19-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H/b19-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2cccc3ccccc23
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.
- 1918392#13152
- DSHS 00330#80938
- Cc1cc2ccccc2c(N=Cc2cc(Br)cc(Br)c2O)c1C#N#151793
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.034
- 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 · 8004-2736