Structure of molecule 21957

Molecule card · MolClass #21957

3558

3558: 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
21957
InChIKey
RXPVADHBCMNBEO-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(NS(=O)(=O)c1cc(ccc1Cl)Cl)c(O)c3(CC(=O)NCc2ccnc(N)c2)
Standard InChI
InChI=1S/C21H20Cl2N4O4S/c1-12-2-5-17(27-32(30,31)18-9-14(22)3-4-16(18)23)21(29)15(12)10-20(28)26-11-13-6-7-25-19(24)8-13/h2-9,27,29H,10-11H2,1H3,(H2,24,25)(H,26,28)
Stored Murcko scaffold
n1ccc(cc1)CN[CH]Cc2cccc(c2)NSc3ccccc3

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
8
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
142.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
495.381 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.005
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 · 3558