Structure of molecule 22792

Molecule card · MolClass #22792

4447

4447: 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
22792
InChIKey
BUIUXNUKSBOYIU-UHFFFAOYSA-N
Canonical SMILES
CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)c3ccccc3
Standard InChI
InChI=1S/C21H23N5O4S/c1-13-10-17(31(29,30)16-6-4-3-5-7-16)20(23)21(28)26(13)12-19(27)24-11-15-8-9-18(22)25-14(15)2/h3-10H,11-12,23H2,1-2H3,(H2,22,25)(H,24,27)
Stored Murcko scaffold
n1cccc(c1)CN[CH]CN2C=CC(Sc3ccccc3)=C[CH]2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
156.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
441.505 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.845
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 · 4447