Molecule card · MolClass #42734
24800568
24800568: 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
- 24800568Mitochondrial Fusion · compound_name
- MolClass ID
- 42734
- InChIKey
- LYKFSUAMJRHABL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n1cc(cn1)CN2CCCC(C2)C(=O)c3c(C)ccs3
- Standard InChI
- InChI=1S/C18H25N3OS/c1-13(2)21-11-15(9-19-21)10-20-7-4-5-16(12-20)17(22)18-14(3)6-8-23-18/h6,8-9,11,13,16H,4-5,7,10,12H2,1-3H3
- Stored Murcko scaffold
- n1cc(c[nH]1)CN2CCCC([CH]c3sccc3)C2
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.
- 24798978#43579
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.324
- 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 · 24800568