Molecule card · MolClass #13319
1919266
1919266: 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
- 13319
- InChIKey
- BYVFHDKDLQKWFS-OQKWZONESA-N
- Canonical SMILES
- CN(C)CCCNC(=O)C(=Cc1ccc(o1)c2ccc(cc2)Cl)NC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C25H26ClN3O3/c1-29(2)16-6-15-27-25(31)22(28-24(30)19-7-4-3-5-8-19)17-21-13-14-23(32-21)18-9-11-20(26)12-10-18/h3-5,7-14,17H,6,15-16H2,1-2H3,(H,27,31)(H,28,30)/b22-17+
- Stored Murcko scaffold
- o1c(C=CN[CH]c2ccccc2)ccc1-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.946 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.073
- 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 · 1919266