Molecule card · MolClass #32405
56318213
56318213: 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
- 56318213Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32405
- InChIKey
- OZUIQEIJOPGZEG-UHFFFAOYSA-N
- Canonical SMILES
- OC1CCC(CC1)NC(=O)c2ccc4c(c2)S(=O)(=O)N=C3CCCCCN34
- Standard InChI
- InChI=1S/C19H25N3O4S/c23-15-8-6-14(7-9-15)20-19(24)13-5-10-16-17(12-13)27(25,26)21-18-4-2-1-3-11-22(16)18/h5,10,12,14-15,23H,1-4,6-9,11H2,(H,20,24)
- Stored Murcko scaffold
- N=1Sc2cc(ccc2N3C1CCCCC3)[CH]NC4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.306
- 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 · 56318213