Molecule card · MolClass #47906
22417037
22417037: 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
- 22417037Mitochondrial Fusion · compound_name
- MolClass ID
- 47906
- InChIKey
- VMXJSZYHFYZMQF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N2CC(CN12)OC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C14H12N2O4/c17-12-6-7-13(18)16-9-11(8-15(12)16)20-14(19)10-4-2-1-3-5-10/h1-7,11H,8-9H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2Cn3ccccn3C2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.695
- 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 · 22417037