Molecule card · MolClass #36737

852691

852691: 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: 852691Mitochondrial Fusion · compound_name
MolClass ID: 36737
InChIKey: LGEGFYQZXTWGTH-WYMLVPIESA-N
Canonical SMILES: C=CCOC(O)=C1C(C)=NC2(O)(c3ccccc3(C(=O)C12(O)))
Standard InChI: InChI=1S/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,19-21H,1,8H2,2H3/b14-12+
Stored Murcko scaffold: N1=C[CH]C2[CH]c3ccccc3C12

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.

14741369#30674
22413844#37107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.977; 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 · 852691