Molecule card · MolClass #23613
ZINC26640682
ZINC26640682: 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
- ZINC26640682Metabolite Likeness · compound_name
- MolClass ID
- 23613
- InChIKey
- CMKCQRINBMEZKA-UHFFFAOYSA-O
- Canonical SMILES
- NC=1CCSCCC[N+]=1
- Standard InChI
- InChI=1S/C6H12N2S/c7-6-2-5-9-4-1-3-8-6/h1-5H2,(H2,7,8)/p+1
- Stored Murcko scaffold
- S1CCC=[NH+]CCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 145.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.547
- 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 · ZINC26640682