Molecule card · MolClass #50483

17511234

17511234: 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: 17511234Mitochondrial Fusion · compound_name
MolClass ID: 50483
InChIKey: PVFSOXPDDZUHJE-MOSHPQCFSA-N
Canonical SMILES: CC4=NN(c1ccc(cc1)Cl)C(=O)C4(=Cc3cccn3(c2ccc(cc2)S(N)(=O)=O))
Standard InChI: InChI=1S/C21H17ClN4O3S/c1-14-20(21(27)26(24-14)17-6-4-15(22)5-7-17)13-18-3-2-12-25(18)16-8-10-19(11-9-16)30(23,28)29/h2-13H,1H3,(H2,23,28,29)/b20-13-
Stored Murcko scaffold: N1=CC(=Cc2cccn2-c3ccccc3)[CH]N1c4ccccc4

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.

Cc1nn(c2cccc(c2)C(O)=O)c(=O)c1=Cc1cccn1c1ccc(cc1)S(N)(=O)=O#151309

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.564; 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 · 17511234