Molecule card · MolClass #50197

22405520

22405520: 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: 22405520Mitochondrial Fusion · compound_name
MolClass ID: 50197
InChIKey: LRSMBOSQWGHYCW-MDGZPELGSA-N
Canonical SMILES: CC(C)=CCCC(C)=CCc2c(O)ccc(C(=O)C=Cc1ccc(O)cc1)c2(O)
Standard InChI: InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.549; 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 · 22405520