Molecule card · MolClass #24764
8005-6509
8005-6509: 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
- 8005-6509Compound aggregation · compound_name
- MolClass ID
- 24764
- InChIKey
- IBKREOIXHBWKQM-FSJBWODESA-N
- Canonical SMILES
- O=C(NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Br)c3cccnc3
- Standard InChI
- InChI=1S/C20H14BrN3O3/c21-17-5-1-3-15(11-17)20(26)27-18-8-6-14(7-9-18)12-23-24-19(25)16-4-2-10-22-13-16/h1-13H,(H,24,25)/b23-12+
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN=Cc2ccc(O[CH]c3ccccc3)cc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.042
- 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 · 8005-6509