Molecule card · MolClass #49112
24827177
24827177: 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
- 24827177Mitochondrial Fusion · compound_name
- MolClass ID
- 49112
- InChIKey
- SLMBOBUURXHRJS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)NC(N(C)CCc2ccccn2)=S
- Standard InChI
- InChI=1S/C18H23N3S/c1-14(2)15-7-9-17(10-8-15)20-18(22)21(3)13-11-16-6-4-5-12-19-16/h4-10,12,14H,11,13H2,1-3H3,(H,20,22)
- Stored Murcko scaffold
- n1ccccc1CC[N][CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.364
- 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 · 24827177