Molecule card · MolClass #41158
24839600
24839600: 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
- 24839600Mitochondrial Fusion · compound_name
- MolClass ID
- 41158
- InChIKey
- NKMMFBUCPFXCHP-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)COC(=O)c1nc2nccc(C)n2(n1)
- Standard InChI
- InChI=1S/C12H13N5O3/c1-3-5-13-9(18)7-20-11(19)10-15-12-14-6-4-8(2)17(12)16-10/h3-4,6H,1,5,7H2,2H3,(H,13,18)
- Stored Murcko scaffold
- n1cnn2cccnc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.044
- 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 · 24839600