Molecule card · MolClass #28645
26729595
26729595: 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
- 26729595Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28645
- InChIKey
- WGJKWEIOYXFSSO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c3nn(c2cccc(F)c23)S(=O)(=O)c5cccc4cccnc45
- Standard InChI
- InChI=1S/C22H17FN4O2S/c1-14-11-12-15(2)26(14)22-20-17(23)8-4-9-18(20)27(25-22)30(28,29)19-10-3-6-16-7-5-13-24-21(16)19/h3-13H,1-2H3
- Stored Murcko scaffold
- n1cccc2cccc(Sn3nc(c4ccccc43)-n5cccc5)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.728
- 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 · 26729595