Molecule card · MolClass #46849

22414125

22414125: 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: 22414125Mitochondrial Fusion · compound_name
MolClass ID: 46849
InChIKey: ZWPRHKBGKFFASF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(NNC(=O)Cn2nc(cc2(C(F)F))C(F)F)=S
Standard InChI: InChI=1S/C15H15F4N5OS/c1-8-2-4-9(5-3-8)20-15(26)22-21-12(25)7-24-11(14(18)19)6-10(23-24)13(16)17/h2-6,13-14H,7H2,1H3,(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
17387281#46908
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: 389.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.342; 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 · 22414125