Molecule card · MolClass #50884
17414762
17414762: 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
- 17414762Mitochondrial Fusion · compound_name
- MolClass ID
- 50884
- InChIKey
- HUYCJINUYJOSJL-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(Nc2ccc3nc(c1ccccn1)c(nc3(c2))c4ccccn4)=S
- Standard InChI
- InChI=1S/C22H20N6S/c1-2-11-25-22(29)26-15-9-10-16-19(14-15)28-21(18-8-4-6-13-24-18)20(27-16)17-7-3-5-12-23-17/h3-10,12-14H,2,11H2,1H3,(H2,25,26,29)
- Stored Murcko scaffold
- n1ccccc1-c2nc3ccccc3nc2-c4ncccc4
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.
- 97023#11200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 17414762