Molecule card · MolClass #35532
51086752
51086752: 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
- 51086752Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35532
- InChIKey
- XJXOURVCYXHJDM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)N3CCOC3(CNC(=O)C(=O)NCc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C20H22FN3O6S/c1-29-16-6-8-17(9-7-16)31(27,28)24-10-11-30-18(24)13-23-20(26)19(25)22-12-14-2-4-15(21)5-3-14/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- O1CCN(Sc2ccccc2)C1CN[CH][CH]NCc3ccccc3
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.
- 51086746#34928
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.352
- 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 · 51086752