Molecule card · MolClass #52071
4261039
4261039: 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
- 4261039Mitochondrial Fusion · compound_name
- MolClass ID
- 52071
- InChIKey
- JXAPBIBCKQFNSI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)Nc1nc(nc(n1)SCc2ccccc2)N3CCOCC3
- Standard InChI
- InChI=1S/C18H25N5OS/c1-18(2,3)22-15-19-16(23-9-11-24-12-10-23)21-17(20-15)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1SCc2ccccc2)N3CCOCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.506
- 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 · 4261039