Molecule card · MolClass #48471
4259419
4259419: 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
- 4259419Mitochondrial Fusion · compound_name
- MolClass ID
- 48471
- InChIKey
- JFJNKFCRNNIBAI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)N3C(=O)c2cccc1cccc3(c12)
- Standard InChI
- InChI=1S/C14H11NO3/c1-8(14(17)18)15-11-7-3-5-9-4-2-6-10(12(9)11)13(15)16/h2-8H,1H3,(H,17,18)
- Stored Murcko scaffold
- [N]1[CH]c2cccc3cccc1c23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.121
- 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 · 4259419