Molecule card · MolClass #35446
4241575
4241575: 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
- 4241575Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35446
- InChIKey
- OJXHRMYOCVFGIS-CMDGGOBGSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3c(C)noc3(C=CN(C)C)
- Standard InChI
- InChI=1S/C20H28N4O3S/c1-15-6-7-16(2)18(14-15)23-10-12-24(13-11-23)28(25,26)20-17(3)21-27-19(20)8-9-22(4)5/h6-9,14H,10-13H2,1-5H3/b9-8+
- Stored Murcko scaffold
- n1occ(SN2CCN(c3ccccc3)CC2)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 4241575