Molecule card · MolClass #25892
11532892
11532892: 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
- 11532892Antifungal Pump Inhibitors · compound_name11532892Mitochondrial Fusion · compound_name
- MolClass ID
- 25892
- InChIKey
- JDVVGAQPNNXQDW-TVNFTVLESA-N
- Canonical SMILES
- OC1CCN2CC(O)C(O)C(O)C12
- Standard InChI
- InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
- Stored Murcko scaffold
- N12CCCCC1CCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.792
- 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 · 11532892
Mitochondrial Fusion
Dataset #19 · 11532892