Molecule card · MolClass #43913

24823945

24823945: 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: 24823945Mitochondrial Fusion · compound_name
MolClass ID: 43913
InChIKey: WOUHRAQHKSJPHH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2=CC=Cc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1C2(=O)
Standard InChI: InChI=1S/C19H16O9/c1-9(20)25-14-7-5-6-13-8-15(26-10(2)21)18(27-11(3)22)19(28-12(4)23)16(13)17(14)24/h5-8H,1-4H3
Stored Murcko scaffold: C1=C[CH]c2ccccc2C=C1

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.

22410175#36204
O=c1c(O)cccc2ccc(O)c(O)c12#155625
COC1=CC=Cc2cc(OC)c(OC)c(OC)c2C1=O#156314

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.506; 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 · 24823945