Molecule card · MolClass #23404

1176

1176: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 23404
InChIKey: NYANXTDSHHTYJI-WYMPLXKRSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2(C#N))OCC3(CC3)C=NN=C(N)N
Standard InChI: InChI=1S/C20H21N5O4S/c1-14-8-16(28-13-20(6-7-20)12-24-25-19(22)23)10-17(9-14)29-30(26,27)18-5-3-2-4-15(18)11-21/h2-5,8-10,12H,6-7,13H2,1H3,(H4,22,23,25)/b24-12+
Stored Murcko scaffold: O(Sc1ccccc1)c2cccc(OCC3CC3)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.

248#18764
232#18771
4788#23116

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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 · 1176