Molecule card · MolClass #35523
57262139
57262139: 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
- 57262139Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35523
- InChIKey
- RYGFCWRPXUFXOV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)COc2ccc(cc2)N(C)S(=O)(=O)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C22H21FN2O4S/c1-16-3-7-18(8-4-16)24-22(26)15-29-20-11-9-19(10-12-20)25(2)30(27,28)21-13-5-17(23)6-14-21/h3-14H,15H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- O(c1ccc(cc1)NSc2ccccc2)C[CH]Nc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.529
- 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 · 57262139