Structure of molecule 48309

Molecule card · MolClass #48309

24810505

24810505: 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
24810505Mitochondrial Fusion · compound_name
MolClass ID
48309
InChIKey
ZVJBPVOVKFEUJZ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))c2cc(nc(n2)S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)C(F)(F)F
Standard InChI
InChI=1S/C22H20ClF3N4O5S/c1-34-16-8-7-13(11-17(16)35-2)15-12-18(22(24,25)26)30-21(29-15)36(32,33)10-4-6-19(31)28-14-5-3-9-27-20(14)23/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,28,31)
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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
128.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
544.933 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.592
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 · 24810505