Molecule card · MolClass #39166

22400836

22400836: 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: 22400836Mitochondrial Fusion · compound_name
MolClass ID: 39166
InChIKey: FEDZUMAPIQOOTL-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C(=C(O)C1)Sc2ccccc2(C(=O)O))
Standard InChI: InChI=1S/C15H16O4S/c1-15(2)7-10(16)13(11(17)8-15)20-12-6-4-3-5-9(12)14(18)19/h3-6,16H,7-8H2,1-2H3,(H,18,19)
Stored Murcko scaffold: S(c1ccccc1)C=2[CH]CCCC2

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.

47196033#33521
24787992#36265
22413956#47870
24815866#48244

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.06; 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 · 22400836