Molecule card · MolClass #52028
4265676
4265676: 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
- 4265676Mitochondrial Fusion · compound_name
- MolClass ID
- 52028
- InChIKey
- XTHHGLXRVBPKSH-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)c2nnnn2(c1cccc(c1)OC)
- Standard InChI
- InChI=1S/C11H14N4O3S/c1-3-7-19(16,17)11-12-13-14-15(11)9-5-4-6-10(8-9)18-2/h4-6,8H,3,7H2,1-2H3
- Stored Murcko scaffold
- n1ncn(n1)-c2ccccc2
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
- 5
- 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
- 95.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.938
- 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 · 4265676