Molecule card · MolClass #24357
2166-0152
2166-0152: 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
- 2166-0152Compound aggregation · compound_name
- MolClass ID
- 24357
- InChIKey
- XVNUURWWXPJMFN-KGENOOAVSA-N
- Canonical SMILES
- Oc1ccc(cc1)N=Cc2ccc(cc2)OCc3ccccc3
- Standard InChI
- InChI=1S/C20H17NO2/c22-19-10-8-18(9-11-19)21-14-16-6-12-20(13-7-16)23-15-17-4-2-1-3-5-17/h1-14,22H,15H2/b21-14+
- Stored Murcko scaffold
- N(=Cc1ccc(OCc2ccccc2)cc1)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.595
- 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 · 2166-0152