Molecule card · MolClass #25635
14744771
14744771: 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
- 14744771Antifungal Pump Inhibitors · compound_name14744771Mitochondrial Fusion · compound_name
- MolClass ID
- 25635
- InChIKey
- XTQKFBGFHDNUFY-UHFFFAOYSA-O
- Canonical SMILES
- COC(=O)Cc1csc(N)[n+]1
- Standard InChI
- InChI=1S/C6H8N2O2S/c1-10-5(9)2-4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)/p+1
- Stored Murcko scaffold
- s1cc[nH+]c1
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.
- LOPAC 01350#981
- 22405039#27823
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 173.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.098
- 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 · 14744771
Mitochondrial Fusion
Dataset #19 · 14744771