Molecule card · MolClass #24472
8002-2326
8002-2326: 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
- 8002-2326Compound aggregation · compound_name
- MolClass ID
- 24472
- InChIKey
- BVHMEFSSKQMPSI-DHRITJCHSA-N
- Canonical SMILES
- O=C(NN=Cc1ccc(cc1)OCc2ccc(cc2)Cl)C(=O)Nc3cccc(c3)Br
- Standard InChI
- InChI=1S/C22H17BrClN3O3/c23-17-2-1-3-19(12-17)26-21(28)22(29)27-25-13-15-6-10-20(11-7-15)30-14-16-4-8-18(24)9-5-16/h1-13H,14H2,(H,26,28)(H,27,29)/b25-13+
- Stored Murcko scaffold
- N(=Cc1ccc(OCc2ccccc2)cc1)N[CH][CH]Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.746 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.07
- 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 · 8002-2326