Molecule card · MolClass #51012
17411939
17411939: 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
- 17411939Mitochondrial Fusion · compound_name
- MolClass ID
- 51012
- InChIKey
- XGMZBBCHNFWWKG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COc1ccc(cc1)CNC(NCc2ccccc2)=S
- Standard InChI
- InChI=1S/C19H24N2OS/c1-15(2)14-22-18-10-8-17(9-11-18)13-21-19(23)20-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H2,20,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]NCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.538
- 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 · 17411939