Molecule card · MolClass #27349
17411151
17411151: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17411151Antifungal Pump Inhibitors · compound_name17411151Mitochondrial Fusion · compound_name
- MolClass ID
- 27349
- InChIKey
- CNEBHCWOAZWJMP-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc2nc1ccsc1c(NC)n2
- Standard InChI
- InChI=1S/C10H11N3S2/c1-3-5-15-10-12-7-4-6-14-8(7)9(11-2)13-10/h3-4,6H,1,5H2,2H3,(H,11,12,13)
- Stored Murcko scaffold
- n1cnc2ccsc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.148
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17411151
Mitochondrial Fusion
Dataset #19 · 17411151