Structure of molecule 47791

Molecule card · MolClass #47791

24810733

24810733: 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
24810733Mitochondrial Fusion · compound_name
MolClass ID
47791
InChIKey
RGEBHFBBSLVSRR-UHFFFAOYSA-N
Canonical SMILES
COc3ccccc3(c1cc(nc(n1)S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)C(F)(F)F)
Standard InChI
InChI=1S/C21H18ClF3N4O4S/c1-33-16-8-3-2-6-13(16)15-12-17(21(23,24)25)29-20(28-15)34(31,32)11-5-9-18(30)27-14-7-4-10-26-19(14)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,27,30)
Stored Murcko scaffold
n1cccc(c1)N[CH]CCCSc2nccc(n2)-c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
119.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
514.907 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.945
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 · 24810733