Molecule card · MolClass #24383
3235-0039
3235-0039: 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
- 3235-0039Compound aggregation · compound_name
- MolClass ID
- 24383
- InChIKey
- VPKCWNYXDNNTCE-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccc(cc1C4(=Nc2ccc3ccccc3(c2)))Br
- Standard InChI
- InChI=1S/C18H11BrN2O/c19-13-6-8-16-15(10-13)17(18(22)21-16)20-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,20,21,22)
- Stored Murcko scaffold
- N(c1ccc2ccccc2c1)=C3[CH]Nc4ccccc34
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
- 3
- 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
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.307
- 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 · 3235-0039