Molecule card · MolClass #36160
3714461
3714461: 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
- 3714461Mitochondrial Fusion · compound_name
- MolClass ID
- 36160
- InChIKey
- IUDBCJKXQPNARQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn4c(c1)nnc4(CNc3ncnc2c3(ccs2))
- Standard InChI
- InChI=1S/C13H10N6S/c1-2-5-19-10(3-1)17-18-11(19)7-14-12-9-4-6-20-13(9)16-8-15-12/h1-6,8H,7H2,(H,14,15,16)
- Stored Murcko scaffold
- n1nc(n2ccccc12)CNc3ncnc4sccc43
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.44
- 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 · 3714461