Molecule card · MolClass #23244

4922

4922: 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: 23244
InChIKey: OONCKOUQADMBGO-IBGZPJMESA-N
Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c3cccc2ccccc23
Standard InChI: InChI=1S/C22H30N6O4S/c1-16(29)27-12-14-28(15-13-27)21(30)19(9-5-11-25-22(23)24)26-33(31,32)20-10-4-7-17-6-2-3-8-18(17)20/h2-4,6-8,10,19,26H,5,9,11-15H2,1H3,(H4,23,24,25)/t19-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2cccc3ccccc23)CC1

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.

1917#20388

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.309; 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 · 4922