Molecule card · MolClass #7168
2466-76-4
2466-76-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7168
- InChIKey
- VIHYIVKEECZGOU-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)n1ccnc1
- Standard InChI
- InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
- Stored Murcko scaffold
- [N]1C=NC=C1
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.
- 4242767#29691
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 110.114 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.667
- 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.
Toxicity Benchmark
Dataset #5 · 2466-76-4
Ames Categorization
Dataset #6 · 2466-76-4