Molecule card · MolClass #35472
862145
862145: 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
- 862145Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35472
- InChIKey
- GBXQWOPOQSMMSM-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)CNC(=O)NS(=O)(=O)c2ccc(cc2)OC
- Standard InChI
- InChI=1S/C17H20N2O5S/c1-3-24-15-6-4-13(5-7-15)12-18-17(20)19-25(21,22)16-10-8-14(23-2)9-11-16/h4-11H,3,12H2,1-2H3,(H2,18,19,20)
- Stored Murcko scaffold
- S(N[CH]NCc1ccccc1)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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.36
- 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 · 862145