Molecule card · MolClass #49158
24820993
24820993: 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
- 24820993Mitochondrial Fusion · compound_name
- MolClass ID
- 49158
- InChIKey
- IQKKQHJAKCHTLJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)SCc1cc(nc(n1)c2ccccc2)N3CCCC3
- Standard InChI
- InChI=1S/C18H23N3S/c1-14(2)22-13-16-12-17(21-10-6-7-11-21)20-18(19-16)15-8-4-3-5-9-15/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)N3CCCC3
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.
No other molecules currently have this stored scaffold.
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
- 54.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.799
- 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 · 24820993