Molecule card · MolClass #42504
861721
861721: 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
- 861721Mitochondrial Fusion · compound_name
- MolClass ID
- 42504
- InChIKey
- SJHUAJBYDXCEGC-QGOAFFKASA-N
- Canonical SMILES
- CC1CCCCN1C(=O)C23(CCC(C)(C(C2)=NO)C3(C)(C))
- Standard InChI
- InChI=1S/C17H28N2O2/c1-12-7-5-6-10-19(12)14(20)17-9-8-16(4,15(17,2)3)13(11-17)18-21/h12,21H,5-11H2,1-4H3/b18-13+
- Stored Murcko scaffold
- [CH](N1CCCCC1)C23C[CH]C(CC2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.371
- 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 · 861721