Molecule card · MolClass #32216
24824847
24824847: 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
- 24824847Antifungal Pump Inhibitors · compound_name24824847Mitochondrial Fusion · compound_name
- MolClass ID
- 32216
- InChIKey
- MUIRULMOZWMPNO-JTNHKYCSSA-N
- Canonical SMILES
- CCOC2OC(=CC(C1CC1)C2(CCCO))C(=O)O
- Standard InChI
- InChI=1S/C14H22O5/c1-2-18-14-10(4-3-7-15)11(9-5-6-9)8-12(19-14)13(16)17/h8-11,14-15H,2-7H2,1H3,(H,16,17)/t10-,11-,14-/m1/s1
- Stored Murcko scaffold
- O1C=CC(CC1)C2CC2
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.
- 24825271#39929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.272
- 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 · 24824847
Mitochondrial Fusion
Dataset #19 · 24824847