Molecule card · MolClass #47981

17508428

17508428: 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: 17508428Mitochondrial Fusion · compound_name
MolClass ID: 47981
InChIKey: IZODEPSQUDMHCN-MDWZMJQESA-N
Canonical SMILES: CCOC(=O)C(=Cc1cn(C)c2ccccc12)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H14N2O4/c1-3-20-14(17)13(16(18)19)8-10-9-15(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3/b13-8+
Stored Murcko scaffold: c1ccc2[nH]ccc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 74.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.245; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17508428