Molecule card · MolClass #22531

4177

4177: 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: 22531
InChIKey: WVGKVWTVHFQFDS-UHFFFAOYSA-N
Canonical SMILES: CCCn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)NS(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C24H25N5O2S/c1-2-14-29-22-13-12-19(28-32(30,31)20-6-4-3-5-7-20)16-21(22)27-23(29)15-17-8-10-18(11-9-17)24(25)26/h3-13,16,28H,2,14-15H2,1H3,(H3,25,26)
Stored Murcko scaffold: n1c2cc(ccc2[nH]c1Cc3ccccc3)NSc4ccccc4

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.

426#18939
444#18957
470#18983
2334#20783
4175#22529
4466#22810

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.47; 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 · 4177