Molecule card · MolClass #44686

7970147

7970147: 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: 7970147Mitochondrial Fusion · compound_name
MolClass ID: 44686
InChIKey: CHOUVBMODUSVBH-UHFFFAOYSA-N
Canonical SMILES: CN1C=C(C(=O)N(C)C1(=O))S(=O)(=O)Nc2ccc(cc2(F))Br
Standard InChI: InChI=1S/C12H11BrFN3O4S/c1-16-6-10(11(18)17(2)12(16)19)22(20,21)15-9-4-3-7(13)5-8(9)14/h3-6,15H,1-2H3
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
7970808#45429
7971941#47111

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.016; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7970147