Molecule card · MolClass #30680
14733248
14733248: 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
- 14733248Antifungal Pump Inhibitors · compound_name14733248Mitochondrial Fusion · compound_name
- MolClass ID
- 30680
- InChIKey
- CGKUPUWKVNVRST-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1nc(N(C)C)n(n1)S(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C12H16ClN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
- Stored Murcko scaffold
- n1cnn(Sc2ccccc2)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.
- 24819546#44162
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 79.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.802
- 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 · 14733248
Mitochondrial Fusion
Dataset #19 · 14733248