Molecule card · MolClass #20648

2186

2186: 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: 20648
InChIKey: UYPODJSKAAJGNR-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2cccs2)OCCNc3ccncc3
Standard InChI: InChI=1S/C18H18N2O4S2/c1-14-11-16(23-9-8-20-15-4-6-19-7-5-15)13-17(12-14)24-26(21,22)18-3-2-10-25-18/h2-7,10-13H,8-9H2,1H3,(H,19,20)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(OSc3sccc3)c2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.77; 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 · 2186