Molecule card · MolClass #50741

17433401

17433401: 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: 17433401Mitochondrial Fusion · compound_name
MolClass ID: 50741
InChIKey: QBDZKEQCGYZKQO-WEVVVXLNSA-N
Canonical SMILES: COc2ccc(cc2(C=CC(=O)c1ccc(cc1)NC(C)=O))Br
Standard InChI: InChI=1S/C18H16BrNO3/c1-12(21)20-16-7-3-13(4-8-16)17(22)9-5-14-11-15(19)6-10-18(14)23-2/h3-11H,1-2H3,(H,20,21)/b9-5+
Stored Murcko scaffold: c1ccc(cc1)[CH]C=Cc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.815; 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 · 17433401