Molecule card · MolClass #24477
C131-0029
C131-0029: 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
- C131-0029Compound aggregation · compound_name
- MolClass ID
- 24477
- InChIKey
- BGIMHSVXGBCBSU-ZSOIEALJSA-N
- Canonical SMILES
- Cc3ccccc3(C=C2C(=O)Nc1ccc(cc12)Br)
- Standard InChI
- InChI=1S/C16H12BrNO/c1-10-4-2-3-5-11(10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this scaffold →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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.336
- 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 · C131-0029