Molecule card · MolClass #24444
8003-7927
8003-7927: 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
- 8003-7927Compound aggregation · compound_name
- MolClass ID
- 24444
- InChIKey
- HCLPIVKXPCOBLG-OEAKJJBVSA-N
- Canonical SMILES
- O=C(NN=Cc1ccc(cc1)Cl)c2ccc(cc2)OCc3ccccc3
- Standard InChI
- InChI=1S/C21H17ClN2O2/c22-19-10-6-16(7-11-19)14-23-24-21(25)18-8-12-20(13-9-18)26-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,24,25)/b23-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccc(OCc3ccccc3)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
- 3
- 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
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.241
- 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 · 8003-7927