Molecule card · MolClass #25548
848189
848189: 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
- 848189Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25548
- InChIKey
- CZFIJMPIIQHVJD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ncc(CO)c2COC(C)(C)Oc12
- Standard InChI
- InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3
- Stored Murcko scaffold
- n1ccc2c(OCOC2)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.
- 14721359#35582
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.701
- 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 · 848189