Molecule card · MolClass #30627
49671858
49671858: 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
- 49671858Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30627
- InChIKey
- FGFSRLFCWXRAKM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CCC(=O)c1ccn(c1)S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C15H15NO5S/c1-21-15(18)8-7-14(17)12-9-10-16(11-12)22(19,20)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)n2cccc2
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.
- 26728590#27505
- 49671320#27761
- CC(=NO)c1ccn(c1)S(=O)(=O)c1ccc(Cl)cc1#154282
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 90.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.656
- 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 · 49671858