Molecule card · MolClass #37784
4258902
4258902: 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
- 4258902Mitochondrial Fusion · compound_name
- MolClass ID
- 37784
- InChIKey
- ZQMDFWSCQPSOHF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCc5nn4c(Cn3cnc2ccccc23)nnc4s5
- Standard InChI
- InChI=1S/C19H16N6S/c1-2-6-14(7-3-1)10-11-18-23-25-17(21-22-19(25)26-18)12-24-13-20-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)CCc3ccccc3)Cn4cnc5ccccc54
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.418
- 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 · 4258902