Molecule card · MolClass #22730

4382

4382: 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: 22730
InChIKey: JJRYZBCRPZTUNJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c3cccc2nonc23)C(=O)c4nccs4
Standard InChI: InChI=1S/C21H25N9O6S2/c22-21(23)25-6-2-4-14(19(33)20-24-7-10-37-20)26-16(31)11-29-8-9-30(12-17(29)32)38(34,35)15-5-1-3-13-18(15)28-36-27-13/h1,3,5,7,10,14H,2,4,6,8-9,11-12H2,(H,26,31)(H4,22,23,25)
Stored Murcko scaffold: n1onc2c1cccc2SN3C[CH]N(C[CH]NC[CH]c4nccs4)CC3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 254.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.613 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.028; 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 · 4382