Molecule card · MolClass #47817
24811312
24811312: 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
- 24811312Mitochondrial Fusion · compound_name
- MolClass ID
- 47817
- InChIKey
- PIQPBDQJAIZNDS-YBEGLDIGSA-N
- Canonical SMILES
- CC(NC1=NC(=O)N(C)C(=O)C1(=NO))c2ccccc2
- Standard InChI
- InChI=1S/C13H14N4O3/c1-8(9-6-4-3-5-7-9)14-11-10(16-20)12(18)17(2)13(19)15-11/h3-8,20H,1-2H3,(H,14,15,19)/b16-10-
- Stored Murcko scaffold
- n1cnc(cc1)NCc2ccccc2
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
- 5
- 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
- 94.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.042
- 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 · 24811312