Molecule card · MolClass #51123

17406735

17406735: 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: 17406735Mitochondrial Fusion · compound_name
MolClass ID: 51123
InChIKey: AYJSQQUDSTUTJG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CSc2nnc3c6ccccc6(NC5(Oc3(n2))(C(=O)Nc4ccc(F)cc45))
Standard InChI: InChI=1S/C25H18FN5O2S/c1-14-6-8-15(9-7-14)13-34-24-28-22-21(30-31-24)17-4-2-3-5-19(17)29-25(33-22)18-12-16(26)10-11-20(18)27-23(25)32/h2-12,29H,13H2,1H3,(H,27,32)
Stored Murcko scaffold: n1nc-2c(nc1SCc3ccccc3)OC4([CH]Nc5ccccc54)Nc6ccccc26

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.

17433532#50757
17415724#50865

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.829; 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 · 17406735