Molecule card · MolClass #32860
22411348
22411348: 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
- 22411348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32860
- InChIKey
- TXZQYZDRVCPCSR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cs1)c4c(nn(c2ccccc2)c4(c3ccc(O)cc3(O)))C(F)(F)F
- Standard InChI
- InChI=1S/C20H14F3N3O2S/c1-11-24-15(10-29-11)17-18(14-8-7-13(27)9-16(14)28)26(12-5-3-2-4-6-12)25-19(17)20(21,22)23/h2-10,27-28H,1H3
- Stored Murcko scaffold
- n1cscc1-c2cnn(-c3ccccc3)c2-c4ccccc4
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.
- 22411328#41839
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.797
- 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 · 22411348