Molecule card · MolClass #23798
ZINC01675636
ZINC01675636: 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
- ZINC01675636Metabolite Likeness · compound_name
- MolClass ID
- 23798
- InChIKey
- KQVJLZRILSXTIY-QLEHZGMVSA-N
- Canonical SMILES
- N#CC2C1CCC(CC1)C2(C#N)
- Standard InChI
- InChI=1S/C10H12N2/c11-5-9-7-1-2-8(4-3-7)10(9)6-12/h7-10H,1-4H2/t7?,8?,9-,10-/m0/s1
- Stored Murcko scaffold
- C1CC2CCC1CC2
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.
- 1953683#17576
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 160.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.572
- 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 · ZINC01675636