Molecule card · MolClass #18677

161

161: 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: 18677
InChIKey: MJLGNLSQGWQCLS-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NCCc1cccc(c1)OCCNc2ccncc2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C21H22ClN3O3S/c22-18-4-6-21(7-5-18)29(26,27)25-13-8-17-2-1-3-20(16-17)28-15-14-24-19-9-11-23-12-10-19/h1-7,9-12,16,25H,8,13-15H2,(H,23,24)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)CCNSc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.482; 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 · 161