Molecule card · MolClass #44681
856095
856095: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 856095Mitochondrial Fusion · compound_name
- MolClass ID
- 44681
- InChIKey
- QWTWRWWFGHJLGM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c(C(=O)CN2CCOCC2)c(C)n3(C)
- Standard InChI
- InChI=1S/C17H22N2O3/c1-12-17(16(20)11-19-6-8-22-9-7-19)14-10-13(21-3)4-5-15(14)18(12)2/h4-5,10H,6-9,11H2,1-3H3
- Stored Murcko scaffold
- O1CCN(C[CH]c2c[nH]c3ccccc23)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.55
- 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.
Mitochondrial Fusion
Dataset #19 · 856095