Molecule card · MolClass #39916
858493
858493: 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
- 858493Mitochondrial Fusion · compound_name
- MolClass ID
- 39916
- InChIKey
- MPSOSWRNBNEUHN-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc(NCCCO)c(C#N)cc2(CO1))
- Standard InChI
- InChI=1S/C14H19N3O2/c1-14(2)7-12-11(9-19-14)6-10(8-15)13(17-12)16-4-3-5-18/h6,18H,3-5,7,9H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1cccc2c1CCOC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.465
- 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 · 858493