Molecule card · MolClass #20536

2068

2068: 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: 20536
InChIKey: WSNKUCAFGZCVCL-VWLOTQADSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(CC#Cc2ccncc2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H27N3O3S/c1-29(23-10-4-5-11-23)26(30)25(12-6-7-20-15-17-27-18-16-20)28-33(31,32)24-14-13-21-8-2-3-9-22(21)19-24/h2-3,8-9,13-19,23,25,28H,4-5,10-12H2,1H3/t25-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4ccncc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.089; 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 · 2068