Molecule card · MolClass #39061

7965599

7965599: 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: 7965599Mitochondrial Fusion · compound_name
MolClass ID: 39061
InChIKey: XSZVWSFTLWWYOY-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(CC(=O)N(CC(=O)O)c1ccccc1S2(=O)(=O))
Standard InChI: InChI=1S/C13H15NO5S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)20(13,18)19/h3-6H,7-8H2,1-2H3,(H,16,17)
Stored Murcko scaffold: [N]1[CH]CCSc2ccccc12

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.

1988572#18317
4246757#43792
7967284#48011

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.598; 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 · 7965599