Molecule card · MolClass #48516

14721319

14721319: 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: 14721319Mitochondrial Fusion · compound_name
MolClass ID: 48516
InChIKey: OGWWNQUWLUYRKE-UHFFFAOYSA-N
Canonical SMILES: COCC(=O)n2cc(C(=O)OC)c1ccccc12
Standard InChI: InChI=1S/C13H13NO4/c1-17-8-12(15)14-7-10(13(16)18-2)9-5-3-4-6-11(9)14/h3-7H,8H2,1-2H3
Stored Murcko scaffold: [N]1C=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.

81066514#29987
14742101#30812
7975528#31641
14739494#40894
4261444#52076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.882; 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 · 14721319