Molecule card · MolClass #44027
848477
848477: 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
- 848477Mitochondrial Fusion · compound_name
- MolClass ID
- 44027
- InChIKey
- OTOMIICXPNUNMN-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)Cc2ccc(C#N)cc2Cl
- Standard InChI
- InChI=1S/C14H17ClN2O/c1-10-7-17(8-11(2)18-10)9-13-4-3-12(6-16)5-14(13)15/h3-5,10-11H,7-9H2,1-2H3
- Stored Murcko scaffold
- O1CCN(Cc2ccccc2)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.
- 1921594#13566
- CCOC(=O)CCC(C#N)(N1CCOCC1)c1ccc(Cl)cc1#154210
- Cl.CC1CN(CC(C)O1)Cc1cc(C)c(O)c(C)c1#154217
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.638
- 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 · 848477