Molecule card · MolClass #12492
1912671
1912671: 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
- MolClass ID
- 12492
- InChIKey
- BWIVCJWRPRTTCM-YBFXNURJSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(C=Nc2ccccc2Br)
- Standard InChI
- InChI=1S/C17H12BrNO/c18-15-7-3-4-8-16(15)19-11-14-13-6-2-1-5-12(13)9-10-17(14)20/h1-11,20H/b19-11+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)c3ccccc3
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
- 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
- 4.252
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1912671