Molecule card · MolClass #46864

852843

852843: 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: 852843Mitochondrial Fusion · compound_name
MolClass ID: 46864
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)n2nc(cc2(N))OC(=O)c3ccccc3
Standard InChI: InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
Stored Murcko scaffold: n1c(O[CH]c2ccccc2)ccn1Sc3ccccc3

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.

49715416#32427
4248525#42913
4241916#44909
4250517#45115

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.919; 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 · 852843