Molecule card · MolClass #47247
22416629
22416629: 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
- 22416629Mitochondrial Fusion · compound_name
- MolClass ID
- 47247
- InChIKey
- LYEWQLPZVGDZSK-UHFFFAOYSA-N
- Canonical SMILES
- CSc3nnc2nc4c5ccccc5(CC1(CCCC1)c4(c(O)n23))
- Standard InChI
- InChI=1S/C18H18N4OS/c1-24-17-21-20-16-19-14-12-7-3-2-6-11(12)10-18(8-4-5-9-18)13(14)15(23)22(16)17/h2-3,6-7,23H,4-5,8-10H2,1H3
- Stored Murcko scaffold
- n1nc2nc3-c4ccccc4CC5(c3cn2c1)CCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.664
- 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 · 22416629