Molecule card · MolClass #42741
17409714
17409714: 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
- 17409714Mitochondrial Fusion · compound_name
- MolClass ID
- 42741
- InChIKey
- RJTSYBYDMOXGLK-OQLLNIDSSA-N
- Canonical SMILES
- Cc2cc(C)n3nc(C(C#N)=Cc1ccccc1)c(C#N)c3(n2)
- Standard InChI
- InChI=1S/C18H13N5/c1-12-8-13(2)23-18(21-12)16(11-20)17(22-23)15(10-19)9-14-6-4-3-5-7-14/h3-9H,1-2H3/b15-9+
- Stored Murcko scaffold
- n1cccn2nc(C=Cc3ccccc3)cc12
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
- 77.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.581
- 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 · 17409714