Molecule card · MolClass #40130

17517460

17517460: 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: 17517460Mitochondrial Fusion · compound_name
MolClass ID: 40130
InChIKey: PYXAYPHSSXQHPY-UHFFFAOYSA-N
Canonical SMILES: COCCn3cnc2c3(C(=O)N(CC(=O)OCC(=O)NCC(F)(F)F)C(=O)N2(Cc1ccccc1))
Standard InChI: InChI=1S/C21H22F3N5O6/c1-34-8-7-27-13-26-18-17(27)19(32)29(20(33)28(18)9-14-5-3-2-4-6-14)10-16(31)35-11-15(30)25-12-21(22,23)24/h2-6,13H,7-12H2,1H3,(H,25,30)
Stored Murcko scaffold: [N]1[CH]c2[nH]cnc2N([CH]1)Cc3ccccc3

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.

49679976#33309
24830953#37763
24836794#43395
24826557#46418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.667; 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 · 17517460