Molecule card · MolClass #42280
14730369
14730369: 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
- 14730369Mitochondrial Fusion · compound_name
- MolClass ID
- 42280
- InChIKey
- YDWIJABLXKWZDC-UHFFFAOYSA-N
- Canonical SMILES
- CCN4C(=O)c2c1CCCc1sc2n3c4(nnc3S)
- Standard InChI
- InChI=1S/C12H12N4OS2/c1-2-15-9(17)8-6-4-3-5-7(6)19-10(8)16-11(15)13-14-12(16)18/h2-5H2,1H3,(H,14,18)
- Stored Murcko scaffold
- n1nc2ncc3c(sc4c3CCC4)n2c1
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.
- 14741897#27082
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.428
- 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 · 14730369