Molecule card · MolClass #37907
14728213
14728213: 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
- 14728213Mitochondrial Fusion · compound_name
- MolClass ID
- 37907
- InChIKey
- CRTZDDTXJQWVSZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(nc(n1)SC)n2nc(C)c(C#N)c2(N)
- Standard InChI
- InChI=1S/C12H14N6OS/c1-4-19-10-5-9(15-12(16-10)20-3)18-11(14)8(6-13)7(2)17-18/h5H,4,14H2,1-3H3
- Stored Murcko scaffold
- n1cnc(cc1)-n2nccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.992
- 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 · 14728213