Molecule card · MolClass #47111

7971941

7971941: 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: 7971941Mitochondrial Fusion · compound_name
MolClass ID: 47111
InChIKey: AVOMJXCITJUJGV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2ccccc2(NS(=O)(=O)C1=CN(C)C(=O)N(C)C1(=O))
Standard InChI: InChI=1S/C14H15N3O6S/c1-16-8-11(12(18)17(2)14(16)20)24(21,22)15-10-7-5-4-6-9(10)13(19)23-3/h4-8,15H,1-3H3
Stored Murcko scaffold: n1cncc(SNc2ccccc2)c1

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.

3034691#17929
7969651#44394
7969503#44437
7970147#44686
7970808#45429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.422; 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 · 7971941