Molecule card · MolClass #33397
17412346
17412346: 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
- 17412346Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33397
- InChIKey
- BJILJJMNNNTOAK-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=O)(OCC)c2nc(oc2(NCc1ccccc1))c4cccc3ccccc34
- Standard InChI
- InChI=1S/C24H25N2O4P/c1-3-28-31(27,29-4-2)24-23(25-17-18-11-6-5-7-12-18)30-22(26-24)21-16-10-14-19-13-8-9-15-20(19)21/h5-16,25H,3-4,17H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1-c2cccc3ccccc32)NCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.735
- 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 · 17412346