Molecule card · MolClass #22055

3664

3664: 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: 22055
InChIKey: SJAQMPBUYFSTGZ-UHFFFAOYSA-N
Canonical SMILES: CC=3C=CN(NCS(=O)(=O)c1ccc(cc1)Cl)C(=O)C=3(CC(=O)NCc2ccnc(N)c2)
Standard InChI: InChI=1S/C21H22ClN5O4S/c1-14-7-9-27(26-13-32(30,31)17-4-2-16(22)3-5-17)21(29)18(14)11-20(28)25-12-15-6-8-24-19(23)10-15/h2-10,26H,11-13H2,1H3,(H2,23,24)(H,25,28)
Stored Murcko scaffold: n1ccc(cc1)CN[CH]CC2=CC=CN([CH]2)NCSc3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.95 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.051; 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 · 3664