Molecule card · MolClass #40686

17409046

17409046: 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: 17409046Mitochondrial Fusion · compound_name
MolClass ID: 40686
InChIKey: WXBMZXHZDVRWQY-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(c1)c(C)cc2nnc(n23)SCC(=O)c4cccs4
Standard InChI: InChI=1S/C19H17N3OS2/c1-11-7-13(3)18-14(8-11)12(2)9-17-20-21-19(22(17)18)25-10-15(23)16-5-4-6-24-16/h4-9H,10H2,1-3H3
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]c4sccc4

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.

17508768#38132
17508767#40692

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.14; 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 · 17409046