Molecule card · MolClass #50053

22407636

22407636: 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: 22407636Mitochondrial Fusion · compound_name
MolClass ID: 50053
InChIKey: LNFBRQABMWEYIE-BQYQJAHWSA-N
Canonical SMILES: O=C(C=Cc1cccc(c1)Br)N2CCN(CC2)c3cccc(c3)C(F)(F)F
Standard InChI: InChI=1S/C20H18BrF3N2O/c21-17-5-1-3-15(13-17)7-8-19(27)26-11-9-25(10-12-26)18-6-2-4-16(14-18)20(22,23)24/h1-8,13-14H,9-12H2/b8-7+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCN(c3ccccc3)CC2

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.

17513291#50393
CCOc1ccccc1N1CCN(CC1)C(=O)C=Cc1ccc(F)cc1#152594

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.495; 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 · 22407636