Molecule card · MolClass #22066

3675

3675: 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: 22066
InChIKey: JCAHKITYSMHGBU-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NS(=O)(=O)c1ccccc1(C))c(O)c3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C23H26N4O4S/c1-14-8-10-19(27-32(30,31)20-7-5-4-6-15(20)2)23(29)18(14)12-22(28)25-13-17-9-11-21(24)26-16(17)3/h4-11,27,29H,12-13H2,1-3H3,(H2,24,26)(H,25,28)
Stored Murcko scaffold: n1cccc(c1)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.

3651#22043
3671#22062

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.302; 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 · 3675