Molecule card · MolClass #45794
17515486
17515486: 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
- 17515486Mitochondrial Fusion · compound_name
- MolClass ID
- 45794
- InChIKey
- DJKFKHCKHGOROV-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)CSc3cc(C)c(C#N)c2nc1ccccc1n23
- Standard InChI
- InChI=1S/C17H15N3S/c1-11(2)10-21-16-8-12(3)13(9-18)17-19-14-6-4-5-7-15(14)20(16)17/h4-8H,1,10H2,2-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3ccccc13
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
- 2
- 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
- 66.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.48
- 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 · 17515486