Molecule card · MolClass #52472
850302
850302: 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
- 850302Mitochondrial Fusion · compound_name
- MolClass ID
- 52472
- InChIKey
- PAEIGPLFPKGLNK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCn2nnc1ccccc12)Nc4nnc(Cc3ccccc3)s4
- Standard InChI
- InChI=1S/C18H16N6OS/c25-16(10-11-24-15-9-5-4-8-14(15)20-23-24)19-18-22-21-17(26-18)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,22,25)
- Stored Murcko scaffold
- n1nc(sc1N[CH]CCn2nnc3ccccc32)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.939
- 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 · 850302