Molecule card · MolClass #52424
857056
857056: 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
- 857056Mitochondrial Fusion · compound_name
- MolClass ID
- 52424
- InChIKey
- NEXDZDGKLFECPR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)Oc2cc(C)nc(n2)n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3
- Stored Murcko scaffold
- n1ccc(nc1-n2nccc2)Oc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.475
- 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 · 857056