Structure of molecule 20554

Molecule card · MolClass #20554

994

994: 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

MolClass ID
20554
InChIKey
UKAUMXJAEWTQAA-UHFFFAOYSA-N
Canonical SMILES
CC4=CC=C(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)N4(CC(=O)NC2CCC3=C(C2)SC(=N)N3(N))
Standard InChI
InChI=1S/C22H25FN6O4S2/c1-13-2-8-17(27-35(32,33)12-14-3-5-15(23)6-4-14)21(31)28(13)11-20(30)26-16-7-9-18-19(10-16)34-22(24)29(18)25/h2-6,8,16,24,27H,7,9-12,25H2,1H3,(H,26,30)
Stored Murcko scaffold
S1[CH]NC2=C1CC(N[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)CC2

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
182.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
520.603 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.366
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.

  • Thrombin Molecule Binding

    Dataset #14 · 994