Molecule card · MolClass #23690
ZINC21009911
ZINC21009911: 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
- ZINC21009911Metabolite Likeness · compound_name
- MolClass ID
- 23690
- InChIKey
- ZIBJTOZWKIZVDB-UJURSFKZSA-O
- Canonical SMILES
- CC(O)C([N+])c1nc(no1)C2CC2
- Standard InChI
- InChI=1S/C8H13N3O2/c1-4(12)6(9)8-10-7(11-13-8)5-2-3-5/h4-6,12H,2-3,9H2,1H3/p+1/t4-,6+/m0/s1
- Stored Murcko scaffold
- n1ocnc1C2CC2
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
- 2
- 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
- 86.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.163
- 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 · ZINC21009911