Molecule card · MolClass #52131
4254549
4254549: 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
- 4254549Mitochondrial Fusion · compound_name
- MolClass ID
- 52131
- InChIKey
- UVXVHAONKZMETH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc(c(C#N)c1CCCCc12)N3CCOCC3
- Standard InChI
- InChI=1S/C17H23N3O/c1-12(2)16-14-6-4-3-5-13(14)15(11-18)17(19-16)20-7-9-21-10-8-20/h12H,3-10H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(cc1N3CCOCC3)CCCC2
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
- 4
- 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
- 49.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.262
- 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 · 4254549