Molecule card · MolClass #51711

14730858

14730858: 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: 14730858Mitochondrial Fusion · compound_name
MolClass ID: 51711
InChIKey: BZZMDFGKDWTUJH-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c2c(C)oc1ccc(cc12)OC(=O)c3cccs3
Standard InChI: InChI=1S/C18H16O5S/c1-10(2)21-18(20)16-11(3)22-14-7-6-12(9-13(14)16)23-17(19)15-5-4-8-24-15/h4-10H,1-3H3
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
14734502#51654

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: 344.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.602; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14730858