Molecule card · MolClass #51654

14734502

14734502: 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: 14734502Mitochondrial Fusion · compound_name
MolClass ID: 51654
InChIKey: WIWTURDIRZFYBL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)oc1ccc(cc12)OC(=O)c3cccs3
Standard InChI: InChI=1S/C17H14O5S/c1-3-20-17(19)15-10(2)21-13-7-6-11(9-12(13)15)22-16(18)14-5-4-8-23-14/h4-9H,3H2,1-2H3
Stored Murcko scaffold: o1ccc2cc(O[CH]c3sccc3)ccc12

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.

803459#10681
1893221#11248
14730858#51711

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.142; 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 · 14734502