Molecule card · MolClass #33715
7974879
7974879: 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
- 7974879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33715
- InChIKey
- WJYLFABUDRLBIA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)OC1(CCOC(C)(C)C1)C2(C(=O)OCC)
- Standard InChI
- InChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3
- Stored Murcko scaffold
- O1CCC2(O[CH]CC2)CC1
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.
- 22415377#47367
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.145
- 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 · 7974879