Molecule card · MolClass #41521
14745771
14745771: 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
- 14745771Mitochondrial Fusion · compound_name
- MolClass ID
- 41521
- InChIKey
- VAUOKSIZHTVDOH-UHFFFAOYSA-N
- Canonical SMILES
- CCSC4=NC2=NN(c1ccccc1)C(=O)C2=C3CCCCCN34
- Standard InChI
- InChI=1S/C18H20N4OS/c1-2-24-18-19-16-15(14-11-7-4-8-12-21(14)18)17(23)22(20-16)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
- Stored Murcko scaffold
- N1=CN2C(=c3cn(nc13)-c4ccccc4)CCCCC2
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.
- 24831456#47670
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 73.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.958
- 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 · 14745771