Molecule card · MolClass #28281
14734750
14734750: 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
- 14734750Antifungal Pump Inhibitors · compound_name14734750Mitochondrial Fusion · compound_name
- MolClass ID
- 28281
- InChIKey
- LSTANEOPKBKSDR-UHFFFAOYSA-M
- Canonical SMILES
- Cc1c(oc2CC(C)(C)CC(O)c12)C(=O)[O-]
- Standard InChI
- InChI=1S/C12H16O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h7,13H,4-5H2,1-3H3,(H,14,15)/p-1
- Stored Murcko scaffold
- o1ccc2c1CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.246
- 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 · 14734750
Mitochondrial Fusion
Dataset #19 · 14734750