Molecule card · MolClass #39539
24779280
24779280: 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
- 24779280Mitochondrial Fusion · compound_name
- MolClass ID
- 39539
- InChIKey
- XINGKLHNNVOBIS-UHFFFAOYSA-N
- Canonical SMILES
- CN1C=C(C(=O)N(C)C1(=O))S(=O)(=O)N2CCC(CC2)C(N)=O
- Standard InChI
- InChI=1S/C12H18N4O5S/c1-14-7-9(11(18)15(2)12(14)19)22(20,21)16-5-3-8(4-6-16)10(13)17/h7-8H,3-6H2,1-2H3,(H2,13,17)
- Stored Murcko scaffold
- n1cncc(SN2CCCCC2)c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.36
- 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 · 24779280