Molecule card · MolClass #24443
8003-2415
8003-2415: 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
- 8003-2415Compound aggregation · compound_name
- MolClass ID
- 24443
- InChIKey
- VINPUUQDSGMVEC-OEAKJJBVSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCc2ccc(cc2)C(=O)NN=Cc3ccccc3(O)
- Standard InChI
- InChI=1S/C22H20N2O3/c1-16-6-12-20(13-7-16)27-15-17-8-10-18(11-9-17)22(26)24-23-14-19-4-2-3-5-21(19)25/h2-14,25H,15H2,1H3,(H,24,26)/b23-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccc(cc2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.65
- 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 · 8003-2415