Structure of molecule 43942

Molecule card · MolClass #43942

24788842

24788842: 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
24788842Mitochondrial Fusion · compound_name
MolClass ID
43942
InChIKey
MZFHMZRWRAITDC-QNGOZBTKSA-N
Canonical SMILES
CCCNC(=O)C(=Cc1cn(c2ccccc12)S(=O)(=O)N(C)C)NC(=O)c3ccc(cc3)OC
Standard InChI
InChI=1S/C24H28N4O5S/c1-5-14-25-24(30)21(26-23(29)17-10-12-19(33-4)13-11-17)15-18-16-28(34(31,32)27(2)3)22-9-7-6-8-20(18)22/h6-13,15-16H,5,14H2,1-4H3,(H,25,30)(H,26,29)/b21-15-
Stored Murcko scaffold
c1ccc(cc1)[CH]NC=Cc2c[nH]c3ccccc23

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
118.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.57 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.227
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24788842