Molecule card · MolClass #34792
22416929
22416929: 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
- 22416929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34792
- InChIKey
- FUFIYZTYLVNRFU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1oc2CCCC(=O)c2(c1(C))
- Standard InChI
- InChI=1S/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3
- Stored Murcko scaffold
- o1ccc2[CH]CCCc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 56.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.414
- 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 · 22416929