Molecule card · MolClass #35752

858766

858766: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 858766Mitochondrial Fusion · compound_name
MolClass ID: 35752
InChIKey: HDDSAOUFKJPATJ-UHFFFAOYSA-N
Canonical SMILES: C=CCON3C(=O)C(c1ccc(cc1)OC)=[N+]([O-])c2ccccc23
Standard InChI: InChI=1S/C18H16N2O4/c1-3-12-24-20-16-7-5-4-6-15(16)19(22)17(18(20)21)13-8-10-14(23-2)11-9-13/h3-11H,1,12H2,2H3
Stored Murcko scaffold: n1cc([nH+]c2ccccc12)-c3ccccc3

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.

49648018#25886
49648020#26700
24782860#35659
14743304#35684
859281#35692
858903#35757
4263022#35767
14729728#35833
858901#36012

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 64.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.567; 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 · 858766