Structure of molecule 46237

Molecule card · MolClass #46237

24783045

24783045: 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
24783045Mitochondrial Fusion · compound_name
MolClass ID
46237
InChIKey
XFEWQDLFVCMSHB-STZFKDTASA-N
Canonical SMILES
COc1ccc(cc1)C(=O)NC(=Cc2cn(c3ccccc23)S(=O)(=O)N(C)C)C(=O)NC(C)C
Standard InChI
InChI=1S/C24H28N4O5S/c1-16(2)25-24(30)21(26-23(29)17-10-12-19(33-5)13-11-17)14-18-15-28(34(31,32)27(3)4)22-9-7-6-8-20(18)22/h6-16H,1-5H3,(H,25,30)(H,26,29)/b21-14-
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
10
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
3.329
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 · 24783045