Molecule card · MolClass #25789
860754
860754: 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
- 860754Antifungal Pump Inhibitors · compound_name860754Mitochondrial Fusion · compound_name
- MolClass ID
- 25789
- InChIKey
- USJCYQCAAYGKSW-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2OC3(CCCC3(c2(c1)))N4CCOCC4
- Standard InChI
- InChI=1S/C15H19NO3/c17-11-3-4-14-12(10-11)13-2-1-5-15(13,19-14)16-6-8-18-9-7-16/h3-4,10,13,17H,1-2,5-9H2
- Stored Murcko scaffold
- O1CCN(CC1)C23Oc4ccccc4C3CCC2
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
- 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
- 41.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.732
- 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 · 860754
Mitochondrial Fusion
Dataset #19 · 860754