Molecule card · MolClass #31437
3711249
3711249: 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
- 3711249Antifungal Pump Inhibitors · compound_name3711249Mitochondrial Fusion · compound_name
- MolClass ID
- 31437
- InChIKey
- CTJOSTHJBJHOLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)n(CCc1nc(cs1)c2ccc(Cl)s2)n3
- Standard InChI
- InChI=1S/C14H14ClN3S2/c1-9-7-10(2)18(17-9)6-5-14-16-11(8-19-14)12-3-4-13(15)20-12/h3-4,7-8H,5-6H2,1-2H3
- Stored Murcko scaffold
- n1cccn1CCc2nc(cs2)-c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.867 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.66
- 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 · 3711249
Mitochondrial Fusion
Dataset #19 · 3711249