Molecule card · MolClass #13163
1694366
1694366: 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
- MolClass ID
- 13163
- InChIKey
- WEWPDXRINZALQO-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NCC(O)Cn3c4ccccc4(c2ccccc23)
- Standard InChI
- InChI=1S/C23H24N2O2/c1-2-27-19-13-11-17(12-14-19)24-15-18(26)16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,18,24,26H,2,15-16H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NCCCn2c3ccccc3c4ccccc42
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.
- 1696480#13133
- 1309531#13136
- 14733933#51629
- COc1ccc(cc1)N(CC(O)Cn1c2ccccc2c2ccccc12)S(C)(=O)=O#151128
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 46.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.281
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1694366