Molecule card · MolClass #45623
856924
856924: 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
- 856924Mitochondrial Fusion · compound_name
- MolClass ID
- 45623
- InChIKey
- SGWDOJRSKGRJHK-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCN1CCNCC1)C=C2C(=O)CC(C)(C)CC2(=O)
- Standard InChI
- InChI=1S/C16H27N3O2/c1-16(2)10-14(20)13(15(21)11-16)12-18(3)8-9-19-6-4-17-5-7-19/h12,17H,4-11H2,1-3H3
- Stored Murcko scaffold
- C(NCCN1CCNCC1)=C2[CH]CCC[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.726
- 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 · 856924