Molecule card · MolClass #29847
4263694
4263694: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4263694Antifungal Pump Inhibitors · compound_name4263694Mitochondrial Fusion · compound_name
- MolClass ID
- 29847
- InChIKey
- MGWBUWIKFKKJKZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(O)=CC(=O)C1C(=O)OC(C)(C)C
- Standard InChI
- InChI=1S/C12H18O4/c1-7-5-8(13)6-9(14)10(7)11(15)16-12(2,3)4/h6-7,10,13H,5H2,1-4H3
- Stored Murcko scaffold
- C=1[CH]CCCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.472
- 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 · 4263694
Mitochondrial Fusion
Dataset #19 · 4263694