Molecule card · MolClass #36979
856618
856618: 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
- 856618Mitochondrial Fusion · compound_name
- MolClass ID
- 36979
- InChIKey
- UODBAKWSRBEATC-UHFFFAOYSA-N
- Canonical SMILES
- CSc4nc2c(c1CCCc1s2)c3nncn34
- Standard InChI
- InChI=1S/C11H10N4S2/c1-16-11-13-10-8(9-14-12-5-15(9)11)6-3-2-4-7(6)17-10/h5H,2-4H2,1H3
- Stored Murcko scaffold
- n1nc2c3c(ncn2c1)sc4c3CCC4
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.
- 7976160#36132
- CCC1=Nc2sc3CCCc3c2c2nnc(C)n12#151180
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 96.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.654
- 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 · 856618