Molecule card · MolClass #39402

17506546

17506546: 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: 17506546Mitochondrial Fusion · compound_name
MolClass ID: 39402
InChIKey: GMJFNNNSNDVVLY-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=O)Oc1ccc2C(=O)C(=COc2(c1))Oc3cccc(C)c3
Standard InChI: InChI=1S/C21H20O6/c1-3-4-10-24-21(23)27-16-8-9-17-18(12-16)25-13-19(20(17)22)26-15-7-5-6-14(2)11-15/h5-9,11-13H,3-4,10H2,1-2H3
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3ccccc13

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.

1916218#12869
1345291#17974
5596-0073#24742
14742470#40695
14742042#41703
17411548#41732
24792508#43684
862204#43864
7972912#44661
22416037#46808
4243313#47396
17513911#48107
22404271#48744
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.228; 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 · 17506546