Molecule card · MolClass #23841
ZINC00481749
ZINC00481749: 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
- ZINC00481749Metabolite Likeness · compound_name
- MolClass ID
- 23841
- InChIKey
- MVEUQDYVUCWGCC-DGCLKSJQSA-N
- Canonical SMILES
- CC(=O)C2=C(C)NC(=O)C(C#N)C2(c1ccncc1)
- Standard InChI
- InChI=1S/C14H13N3O2/c1-8-12(9(2)18)13(10-3-5-16-6-4-10)11(7-15)14(19)17-8/h3-6,11,13H,1-2H3,(H,17,19)/t11-,13-/m1/s1
- Stored Murcko scaffold
- n1ccc(cc1)C2C=CN[CH]C2
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.396
- 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 · ZINC00481749