Molecule card · MolClass #39083
4246859
4246859: 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
- 4246859Mitochondrial Fusion · compound_name
- MolClass ID
- 39083
- InChIKey
- VKANXMNRWPIXNP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn3ncc2C(=O)Oc1ccccc1c23
- Standard InChI
- InChI=1S/C14H12N2O4/c1-2-19-12(17)8-16-13-9-5-3-4-6-11(9)20-14(18)10(13)7-15-16/h3-7H,2,8H2,1H3
- Stored Murcko scaffold
- n1cc2[CH]Oc3ccccc3-c2[nH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.233
- 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 · 4246859