Molecule card · MolClass #24611
1445-0146
1445-0146: 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
- 1445-0146Compound aggregation · compound_name
- MolClass ID
- 24611
- InChIKey
- USLBDZAIXVIZKV-NBVRZTHBSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=C(NC(=O)c2ccccc2)C(=O)N(C)C
- Standard InChI
- InChI=1S/C20H23N3O2/c1-22(2)17-12-10-15(11-13-17)14-18(20(25)23(3)4)21-19(24)16-8-6-5-7-9-16/h5-14H,1-4H3,(H,21,24)/b18-14+
- Stored Murcko scaffold
- c1ccc(cc1)C=CN[CH]c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.346
- 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 · 1445-0146