Molecule card · MolClass #42263
4259674
4259674: 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
- 4259674Mitochondrial Fusion · compound_name
- MolClass ID
- 42263
- InChIKey
- ZBWOXOUOMPHDLR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)c2c(N)nc(Nc1ccccc1)s2
- Standard InChI
- InChI=1S/C14H17N3OS/c1-14(2,3)11(18)10-12(15)17-13(19-10)16-9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
- Stored Murcko scaffold
- n1ccsc1Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.15
- 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 · 4259674