Molecule card · MolClass #34187
14730596
14730596: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730596Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34187
- InChIKey
- HGSHMUAECVJGGR-YCPBAFNGSA-N
- Canonical SMILES
- O=S(=O)(NN=Cc1ccc(cc1)Cl)c3ccc(Cc2ncc(cc2Cl)C(F)(F)F)s3
- Standard InChI
- InChI=1S/C18H12Cl2F3N3O2S2/c19-13-3-1-11(2-4-13)9-25-26-30(27,28)17-6-5-14(29-17)8-16-15(20)7-12(10-24-16)18(21,22)23/h1-7,9-10,26H,8H2/b25-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)NSc2sc(cc2)Cc3ncccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.27
- 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 · 14730596