Molecule card · MolClass #35524
24791904
24791904: 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
- 24791904Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35524
- InChIKey
- DVNWALIELXITSA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCN(CC1)S(=O)(=O)c2ccccc2(F))Nc4ccccc4(C(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C25H24FN3O4S/c26-21-11-5-7-13-23(21)34(32,33)29-16-14-28(15-17-29)18-24(30)27-22-12-6-4-10-20(22)25(31)19-8-2-1-3-9-19/h1-13H,14-18H2,(H,27,30)
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN(C[CH]Nc3ccccc3[CH]c4ccccc4)CC2
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
- 7
- 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
- 95.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.635
- 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 · 24791904