Molecule card · MolClass #29931
50086815
50086815: 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
- 50086815Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29931
- InChIKey
- IBZTUFLYVCZUCA-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(CN(O)S(=O)(=O)c1ccc(cc1)Cl)nnc2C(F)(F)F
- Standard InChI
- InChI=1S/C11H10ClF3N4O3S/c1-18-9(16-17-10(18)11(13,14)15)6-19(20)23(21,22)8-4-2-7(12)3-5-8/h2-5,20H,6H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1)CNSc2ccccc2
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.
- 1908565#17890
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.83
- 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 · 50086815