Molecule card · MolClass #45408

14730116

14730116: 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: 14730116Mitochondrial Fusion · compound_name
MolClass ID: 45408
InChIKey: ZOXXBIKRRREKEJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N3OC(=O)C=C3(c2ccccc2)
Standard InChI: InChI=1S/C16H13NO5S/c1-21-13-7-9-14(10-8-13)23(19,20)17-15(11-16(18)22-17)12-5-3-2-4-6-12/h2-11H,1H3
Stored Murcko scaffold: O1[CH]C=C(c2ccccc2)N1Sc3ccccc3

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.

14730117#42576
14730048#42902

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.689; 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 · 14730116