Molecule card · MolClass #39905
859255
859255: 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
- 859255Mitochondrial Fusion · compound_name
- MolClass ID
- 39905
- InChIKey
- NRETZMXGYFXNHS-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN4C=Nc2c(c1CCCCc1s2)C4(=NC3(=O))
- Standard InChI
- InChI=1S/C13H12N4OS/c1-7-12(18)15-11-10-8-4-2-3-5-9(8)19-13(10)14-6-17(11)16-7/h6H,2-5H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=NN2C=Nc3sc4c(c3C12)CCCC4
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.
- 14734328#27600
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.782
- 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 · 859255