Molecule card · MolClass #23208

4884

4884: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23208
InChIKey: SZIZDWGFPAWWST-NRFANRHFSA-N
Canonical SMILES: CN(C)C(=O)C(Cc1ccc(CN)cc1)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C22H25N3O3S/c1-25(2)22(26)21(13-16-7-9-17(15-23)10-8-16)24-29(27,28)20-12-11-18-5-3-4-6-19(18)14-20/h3-12,14,21,24H,13,15,23H2,1-2H3/t21-/m0/s1
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccc3ccccc3c2

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.

39#18626
1509#19996
1553#20032
4090#22449

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.544; 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 · 4884