Molecule card · MolClass #43584
849879
849879: 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
- 849879Mitochondrial Fusion · compound_name
- MolClass ID
- 43584
- InChIKey
- HKNYAHXETQMPIN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CSc4nnc(Cn2nnc1ccccc12)n4(CCc3ccccc3)
- Standard InChI
- InChI=1S/C19H18N6O2S/c26-18(27)13-28-19-22-21-17(24(19)11-10-14-6-2-1-3-7-14)12-25-16-9-5-4-8-15(16)20-23-25/h1-9H,10-13H2,(H,26,27)
- Stored Murcko scaffold
- n1nc(n(c1)CCc2ccccc2)Cn3nnc4ccccc43
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.792
- 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 · 849879