Molecule card · MolClass #45537
865481
865481: 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
- 865481Mitochondrial Fusion · compound_name
- MolClass ID
- 45537
- InChIKey
- LKIDHUIANWWGJF-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c1ccccc1c3N=CN(CCN2CCOCC2)C(=O)c34
- Standard InChI
- InChI=1S/C17H20N4O2/c1-19-14-5-3-2-4-13(14)15-16(19)17(22)21(12-18-15)7-6-20-8-10-23-11-9-20/h2-5,12H,6-11H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2[nH]c3ccccc3c12)CCN4CCOCC4
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.
- 864894#47066
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.99
- 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 · 865481