Molecule card · MolClass #23791
ZINC01596444
ZINC01596444: 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
- ZINC01596444Metabolite Likeness · compound_name
- MolClass ID
- 23791
- InChIKey
- IVGPBRMFGIGORC-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)N(C1(=O))N(C)C
- Standard InChI
- InChI=1S/C7H10N2O2/c1-5-4-6(10)9(7(5)11)8(2)3/h4H,1-3H3
- Stored Murcko scaffold
- [N]1[CH]C=C[CH]1
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.
- LOPAC 00893#440
- 7973512#43727
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 154.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.82
- 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.
Metabolite Likeness
Dataset #15 · ZINC01596444