Molecule card · MolClass #34158
26731082
26731082: 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
- 26731082Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34158
- InChIKey
- PQTYKAMRDXKTIJ-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)NNC(=O)c1c(ccs1)OCc2ncc(cc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C13H11ClF3N3O4S2/c1-26(22,23)20-19-12(21)11-10(2-3-25-11)24-6-9-8(14)4-7(5-18-9)13(15,16)17/h2-5,20H,6H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1ccccc1COc2cscc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.793
- 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 · 26731082