Structure of molecule 43696

Molecule card · MolClass #43696

24787769

24787769: 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
24787769Mitochondrial Fusion · compound_name
MolClass ID
43696
InChIKey
GOXNNUSIVUHQJV-UYRXBGFRSA-N
Canonical SMILES
N#CCCn3cc(C=C1NC(N(C1(=O))c2ccccc2)=S)c(n3)c4ccc(F)cc4
Standard InChI
InChI=1S/C22H16FN5OS/c23-17-9-7-15(8-10-17)20-16(14-27(26-20)12-4-11-24)13-19-21(29)28(22(30)25-19)18-5-2-1-3-6-18/h1-3,5-10,13-14H,4,12H2,(H,25,30)/b19-13-
Stored Murcko scaffold
n1[nH]cc(C=C2[CH]N([CH]N2)c3ccccc3)c1-c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
106.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.461 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.27
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 · 24787769