Molecule card · MolClass #41121
17503936
17503936: 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
- 17503936Mitochondrial Fusion · compound_name
- MolClass ID
- 41121
- InChIKey
- KXXPLBHJQZPSHZ-ZSOIEALJSA-N
- Canonical SMILES
- CN2C(=O)C=C(NN=Cc1cccc(O)c1)N(C)C2(=O)
- Standard InChI
- InChI=1S/C13H14N4O3/c1-16-11(7-12(19)17(2)13(16)20)15-14-8-9-4-3-5-10(18)6-9/h3-8,15,18H,1-2H3/b14-8-
- Stored Murcko scaffold
- n1cnc(cc1)NN=Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.814
- 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 · 17503936