Molecule card · MolClass #32428
17509310
17509310: 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
- 17509310Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32428
- InChIKey
- DFQDOAMXEXGRJY-UHFFFAOYSA-N
- Canonical SMILES
- COP(=O)(OC)c1nc(oc1N2CCOCC2)c4cccc3ccccc34
- Standard InChI
- InChI=1S/C19H21N2O5P/c1-23-27(22,24-2)18-19(21-10-12-25-13-11-21)26-17(20-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,10-13H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1-c2cccc3ccccc32)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
- 6
- 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
- 83.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.033
- 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 · 17509310