Molecule card · MolClass #51345
14746747
14746747: 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
- 14746747Mitochondrial Fusion · compound_name
- MolClass ID
- 51345
- InChIKey
- KEDQTKDCSVISKR-OHLIEYPOSA-N
- Canonical SMILES
- CC(=N)C(C#N)=C(O)CSc2nnnn2(c1ccccc1)
- Standard InChI
- InChI=1S/C13H12N6OS/c1-9(15)11(7-14)12(20)8-21-13-16-17-18-19(13)10-5-3-2-4-6-10/h2-6,15,20H,8H2,1H3/b12-11+,15-9?
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.145
- 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 · 14746747