Molecule card · MolClass #23775
ZINC21417499
ZINC21417499: 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
- ZINC21417499Metabolite Likeness · compound_name
- MolClass ID
- 23775
- InChIKey
- ADOGFHUPGOZQLA-UHFFFAOYSA-O
- Canonical SMILES
- N#CC[C-](O)C(=[N+])N1CC1
- Standard InChI
- InChI=1S/C6H8N3O/c7-2-1-5(10)6(8)9-3-4-9/h8,10H,1,3-4H2/q-1/p+1
- Stored Murcko scaffold
- N1CC1
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.
- 151-56-4#3127
- 1072-52-2#4813
- NOCAS_M118#4904
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 139.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.815
- 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 · ZINC21417499