Molecule card · MolClass #38825

17413918

17413918: 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: 17413918Mitochondrial Fusion · compound_name
MolClass ID: 38825
InChIKey: WMUYFTOUXUEMBV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC1=CC(=O)Oc2c(C)c(O)ccc12
Standard InChI: InChI=1S/C13H12O5/c1-7-10(14)4-3-9-8(5-11(15)17-2)6-12(16)18-13(7)9/h3-4,6,14H,5H2,1-2H3
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.297; 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 · 17413918