Molecule card · MolClass #46766
4242516
4242516: 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
- 4242516Mitochondrial Fusion · compound_name
- MolClass ID
- 46766
- InChIKey
- MNYNKQILFQZHQJ-UHFFFAOYSA-N
- Canonical SMILES
- CC2Oc4nc(nnc4(c1ccccc1N2C(=O)c3ccccc3))SC
- Standard InChI
- InChI=1S/C19H16N4O2S/c1-12-23(18(24)13-8-4-3-5-9-13)15-11-7-6-10-14(15)16-17(25-12)20-19(26-2)22-21-16/h3-12H,1-2H3
- Stored Murcko scaffold
- n1nc-2c(nc1)OCN([CH]c3ccccc3)c4ccccc24
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.
- 7975708#45092
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.902
- 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 · 4242516