Molecule card · MolClass #30431
26728527
26728527: 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
- 26728527Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30431
- InChIKey
- FQRPHLJLYPTTQW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1c(cc(C(C)(C)C)s1)NC(=O)c2ccccc2(C(=O)O)
- Standard InChI
- InChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]c2ccccc2
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.
- ZINC00115820#23885
- 49666732#31445
- 24818794#47965
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.899
- 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 · 26728527