Molecule card · MolClass #33767
4261736
4261736: 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
- 4261736Antifungal Pump Inhibitors · compound_name4261736Mitochondrial Fusion · compound_name
- MolClass ID
- 33767
- InChIKey
- HXBJIGYKYDLFGM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3cc(NC1=NS(=O)(=O)c2ccccc12)c(C)cc3(O)
- Standard InChI
- InChI=1S/C17H18N2O3S/c1-10(2)13-9-14(11(3)8-15(13)20)18-17-12-6-4-5-7-16(12)23(21,22)19-17/h4-10,20H,1-3H3,(H,18,19)
- Stored Murcko scaffold
- n1sc2ccccc2c1Nc3ccccc3
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.
- 14720493#43810
- Cc1cc(NC2=NS(=O)(=O)c3ccccc23)ccc1Br#151496
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.668
- 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 · 4261736
Mitochondrial Fusion
Dataset #19 · 4261736