Molecule card · MolClass #24442
8003-0803
8003-0803: 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
- 8003-0803Compound aggregation · compound_name
- MolClass ID
- 24442
- InChIKey
- FEAOBRNDJKXIGL-ZVHZXABRSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)Br)NN=Cc2ccc(cc2)OCc3ccccc3
- Standard InChI
- InChI=1S/C22H19BrN2O3/c23-19-8-12-21(13-9-19)28-16-22(26)25-24-14-17-6-10-20(11-7-17)27-15-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,25,26)/b24-14+
- Stored Murcko scaffold
- N(=Cc1ccc(OCc2ccccc2)cc1)N[CH]COc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.099
- 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 · 8003-0803