Molecule card · MolClass #43959

24797653

24797653: 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: 24797653Mitochondrial Fusion · compound_name
MolClass ID: 43959
InChIKey: WXJISKHBDGYLTL-OVCLIPMQSA-N
Canonical SMILES: COc1cc(cc(C=NN(CCC#N)C(C)=O)c1(O))[N+](=O)[O-]
Standard InChI: InChI=1S/C13H14N4O5/c1-9(18)16(5-3-4-14)15-8-10-6-11(17(20)21)7-12(22-2)13(10)19/h6-8,19H,3,5H2,1-2H3/b15-8+
Stored Murcko scaffold: c1ccccc1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.955; 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 · 24797653