Molecule card · MolClass #35512
22409902
22409902: 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
- 22409902Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35512
- InChIKey
- ONUUAIQVCNDJPM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)N2CCOCC2)NC(=O)c3cccc(c3)S(=O)(=O)N(C)c4ccccc4
- Standard InChI
- InChI=1S/C25H27N3O6S2/c1-19-11-12-21(18-24(19)36(32,33)28-13-15-34-16-14-28)26-25(29)20-7-6-10-23(17-20)35(30,31)27(2)22-8-4-3-5-9-22/h3-12,17-18H,13-16H2,1-2H3,(H,26,29)
- Stored Murcko scaffold
- O1CCN(Sc2cccc(c2)N[CH]c3cccc(SNc4ccccc4)c3)CC1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 529.632 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.163
- 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 · 22409902