Molecule card · MolClass #22723

4374

4374: 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: 22723
InChIKey: OXDRFONWQWAZND-UHFFFAOYSA-N
Canonical SMILES: CC2=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N2(CC(=O)NCCC(=O)N=C(N)N)
Standard InChI: InChI=1S/C19H24N6O5S/c1-13-7-8-15(24-31(29,30)12-14-5-3-2-4-6-14)18(28)25(13)11-17(27)22-10-9-16(26)23-19(20)21/h2-8,24H,9-12H2,1H3,(H,22,27)(H4,20,21,23,26)
Stored Murcko scaffold: n1cccc(c1)NSCc2ccccc2

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.

88#18607
106#18625
3321#21728

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.238; 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 · 4374