Molecule card · MolClass #46916
24830750
24830750: 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
- 24830750Mitochondrial Fusion · compound_name
- MolClass ID
- 46916
- InChIKey
- NNINAVCNYBVJMR-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)NC(=O)COC(=O)CCC2=NC(=O)c1ccccc1N2(C)
- Standard InChI
- InChI=1S/C17H20N4O5/c1-3-18-17(25)20-14(22)10-26-15(23)9-8-13-19-16(24)11-6-4-5-7-12(11)21(13)2/h4-7H,3,8-10H2,1-2H3,(H2,18,20,22,25)
- Stored Murcko scaffold
- N1=CNc2ccccc2[CH]1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.607
- 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 · 24830750