Molecule card · MolClass #52243
3716223
3716223: 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
- 3716223Mitochondrial Fusion · compound_name
- MolClass ID
- 52243
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)c3c(C)[nH]c(C)c3(C(=O)CSc2nnc(c1ccncc1)n2(C))
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]c2cc[nH]c2)-c3ccncc3
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
- 128.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 3716223