Molecule card · MolClass #31825
3715205
3715205: 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
- 3715205Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31825
- InChIKey
- KOIOUXNFXGGBEQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccc(cn1c2P(N3CCOCC3)(N4CCOCC4)=S)Cl
- Standard InChI
- InChI=1S/C16H22ClN4O2PS/c1-13-16(21-12-14(17)2-3-15(21)18-13)24(25,19-4-8-22-9-5-19)20-6-10-23-11-7-20/h2-3,12H,4-11H2,1H3
- Stored Murcko scaffold
- n1cc(n2ccccc12)P(N3CCOCC3)N4CCOCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.324
- 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 · 3715205