Molecule card · MolClass #44121
24820874
24820874: 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
- 24820874Mitochondrial Fusion · compound_name
- MolClass ID
- 44121
- InChIKey
- AKJUQGDIUAGMCB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc(cc1)N3C(=O)c2cccnc2C3(=O)
- Standard InChI
- InChI=1S/C14H8N2O4/c17-12-10-2-1-7-15-11(10)13(18)16(12)9-5-3-8(4-6-9)14(19)20/h1-7H,(H,19,20)
- Stored Murcko scaffold
- n1cccc2cn(cc12)-c3ccccc3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.152
- 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 · 24820874