Molecule card · MolClass #35131
57255758
57255758: 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
- 57255758Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35131
- InChIKey
- PGWUCBBTVCNQLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)C(=O)COC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3
- Stored Murcko scaffold
- O([CH]c1cccc(SN2CCOCC2)c1)C[CH]c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.107
- 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 · 57255758