Structure of molecule 45478

Molecule card · MolClass #45478

24785872

24785872: 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
24785872Mitochondrial Fusion · compound_name
MolClass ID
45478
InChIKey
LTRMRLWAMQJNGC-UHFFFAOYSA-N
Canonical SMILES
CC(C)COc1ccc(cc1)S(=O)(=O)N2C=C(F)C(=O)NC2(=O)
Standard InChI
InChI=1S/C14H15FN2O5S/c1-9(2)8-22-10-3-5-11(6-4-10)23(20,21)17-7-12(15)13(18)16-14(17)19/h3-7,9H,8H2,1-2H3,(H,16,18,19)
Stored Murcko scaffold
S(c1ccccc1)N2C=C[CH]N[CH]2

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
6
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
101.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.281
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 · 24785872