Molecule card · MolClass #46908

17387281

17387281: 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: 17387281Mitochondrial Fusion · compound_name
MolClass ID: 46908
InChIKey: ZHBZPEKEPADJDG-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn1nc(cc1(C(F)F))C(F)F)NNC(Nc2ccc(cc2)Cl)=S
Standard InChI: InChI=1S/C14H12ClF4N5OS/c15-7-1-3-8(4-2-7)20-14(26)22-21-11(25)6-24-10(13(18)19)5-9(23-24)12(16)17/h1-5,12-13H,6H2,(H,21,25)(H2,20,22,26)
Stored Murcko scaffold: n1cccn1C[CH]NN[CH]Nc2ccccc2

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.

17407036#44669
17388537#45012
17407077#45122
22414125#46849
17386440#46962
22412227#48433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.791 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.527; 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 · 17387281