Molecule card · MolClass #45271
4259677
4259677: 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
- 4259677Mitochondrial Fusion · compound_name
- MolClass ID
- 45271
- InChIKey
- ODANYRXUIXFPLA-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCC=5N=C(Nc2nc1ccccc1s2)NC3(CCCC3)C4=5
- Standard InChI
- InChI=1S/C19H20N4OS/c24-14-8-5-7-13-16(14)19(10-3-4-11-19)23-17(20-13)22-18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9H,3-5,7-8,10-11H2,(H2,20,21,22,23)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NC3=NC4=C([CH]CCC4)C5(N3)CCCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.23
- 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 · 4259677