Molecule card · MolClass #40417
14740608
14740608: 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
- 14740608Mitochondrial Fusion · compound_name
- MolClass ID
- 40417
- InChIKey
- NDBDOKCUTOJIHW-LDADJPATSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)C=Nn3nnnc3(Nc2ccccc2)
- Standard InChI
- InChI=1S/C17H18N6/c1-13(2)15-10-8-14(9-11-15)12-18-23-17(20-21-22-23)19-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,19,20,22)/b18-12+
- Stored Murcko scaffold
- n1nc(Nc2ccccc2)n(n1)N=Cc3ccccc3
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.
- 22412811#41709
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.834
- 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 · 14740608