Molecule card · MolClass #24417
4896-1256
4896-1256: 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
- 4896-1256Compound aggregation · compound_name
- MolClass ID
- 24417
- InChIKey
- NKOUDWIMOKKMNQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2cc(C=C1C(=O)NC(=O)NC1(=O))cc(c2(O))C(C)(C)C
- Standard InChI
- InChI=1S/C19H24N2O4/c1-18(2,3)12-8-10(9-13(14(12)22)19(4,5)6)7-11-15(23)20-17(25)21-16(11)24/h7-9,22H,1-6H3,(H2,20,21,23,24,25)
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]N[CH]N[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.498
- 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 · 4896-1256