Molecule card · MolClass #23593
ZINC22039142
ZINC22039142: 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
- ZINC22039142Metabolite Likeness · compound_name
- MolClass ID
- 23593
- InChIKey
- CRVMXKOLVVOKBQ-SFYZADRCSA-O
- Canonical SMILES
- N#CC1=CCCNC1C2C[N+]2
- Standard InChI
- InChI=1S/C8H11N3/c9-4-6-2-1-3-10-8(6)7-5-11-7/h2,7-8,10-11H,1,3,5H2/p+1/t7-,8+/m1/s1
- Stored Murcko scaffold
- C1=CC(NCC1)C2C[NH2+]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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 150.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.624
- 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 · ZINC22039142