Molecule card · MolClass #35539
17385694
17385694: 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
- 17385694Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35539
- InChIKey
- MIXISLNUQGTNHE-CVKSISIWSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc2cccc3OCCOc23)c4ccccc4(F)
- Standard InChI
- InChI=1S/C24H22FN3O5S/c1-17-9-11-19(12-10-17)34(30,31)28(21-7-3-2-6-20(21)25)16-23(29)27-26-15-18-5-4-8-22-24(18)33-14-13-32-22/h2-12,15H,13-14,16H2,1H3,(H,27,29)/b26-15+
- Stored Murcko scaffold
- N(=Cc1cccc2OCCOc21)N[CH]CN(Sc3ccccc3)c4ccccc4
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
- 6
- 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
- 105.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.967
- 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 · 17385694