Molecule card · MolClass #44709
24808539
24808539: 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
- 24808539Mitochondrial Fusion · compound_name
- MolClass ID
- 44709
- InChIKey
- XTCYXUNFSOUYPJ-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(C)n1)c2csc(N)n2
- Standard InChI
- InChI=1S/C9H12N4S/c1-3-13-4-7(6(2)12-13)8-5-14-9(10)11-8/h4-5H,3H2,1-2H3,(H2,10,11)
- Stored Murcko scaffold
- n1cc(c[nH]1)-c2ncsc2
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.
- 24808516#46796
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.138
- 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 · 24808539