Molecule card · MolClass #35212
50086695
50086695: 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
- 50086695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35212
- InChIKey
- COEJPLOFJHFKOC-INIZCTEOSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NC(C)C(=O)Nc3ccc(F)cc3
- Standard InChI
- InChI=1S/C22H26FN3O4S/c1-15-3-9-20(10-4-15)31(29,30)26-13-11-17(12-14-26)22(28)24-16(2)21(27)25-19-7-5-18(23)6-8-19/h3-10,16-17H,11-14H2,1-2H3,(H,24,28)(H,25,27)/t16-/m0/s1
- Stored Murcko scaffold
- S(c1ccccc1)N2CCC([CH]NC[CH]Nc3ccccc3)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.678
- 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 · 50086695