Molecule card · MolClass #46082
24821426
24821426: 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
- 24821426Mitochondrial Fusion · compound_name
- MolClass ID
- 46082
- InChIKey
- YLJJNYJSVGZYNL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N2N=C(C(N)=O)C(O)=CC2(=O)
- Standard InChI
- InChI=1S/C12H11N3O4/c1-19-8-4-2-3-7(5-8)15-10(17)6-9(16)11(14-15)12(13)18/h2-6,16H,1H3,(H2,13,18)
- 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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.261
- 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 · 24821426