Molecule card · MolClass #42323

7974955

7974955: 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: 7974955Mitochondrial Fusion · compound_name
MolClass ID: 42323
InChIKey: WECXAKBVOYDATF-UHFFFAOYSA-N
Canonical SMILES: COc2cc1OC(=O)C(=C(C)c1c(OC)c2(OC))Br
Standard InChI: InChI=1S/C13H13BrO5/c1-6-9-7(19-13(15)10(6)14)5-8(16-2)11(17-3)12(9)18-4/h5H,1-4H3
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.143 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.185; 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 · 7974955