Molecule card · MolClass #44018
24820793
24820793: 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
- 24820793Mitochondrial Fusion · compound_name
- MolClass ID
- 44018
- InChIKey
- PKKHFXIPQXUWGN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=NN(C(=O)C=C1(O))c2ccccc2
- Standard InChI
- InChI=1S/C12H10N2O4/c1-18-12(17)11-9(15)7-10(16)14(13-11)8-5-3-2-4-6-8/h2-7,15H,1H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.966
- 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 · 24820793