Structure of molecule 22228

Molecule card · MolClass #22228

3856

3856: 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
22228
InChIKey
QWKBVYMYRJYVKE-ZDUSSCGKSA-N
Canonical SMILES
NC(=N)c1ccc(O)c(c1)CN4CCC(NS(=O)(=O)c3cc2ccnc(c2s3)Cl)C4(=O)
Standard InChI
InChI=1S/C19H18ClN5O4S2/c20-17-16-10(3-5-23-17)8-15(30-16)31(28,29)24-13-4-6-25(19(13)27)9-12-7-11(18(21)22)1-2-14(12)26/h1-3,5,7-8,13,24,26H,4,6,9H2,(H3,21,22)/t13-/m0/s1
Stored Murcko scaffold
n1ccc2cc(SNC3[CH]N(Cc4ccccc4)CC3)sc2c1

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
186.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
479.963 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.638
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 3856