Molecule card · MolClass #20790

2342

2342: 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: 20790
InChIKey: OLUCHTLWIWOPOV-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)NS(=O)(=O)c4cccnc4
Standard InChI: InChI=1S/C21H20N6O2S/c1-27-19-9-8-16(26-30(28,29)17-3-2-10-24-13-17)12-18(19)25-20(27)11-14-4-6-15(7-5-14)21(22)23/h2-10,12-13,26H,11H2,1H3,(H3,22,23)
Stored Murcko scaffold: n1cccc(SNc2ccc3[nH]c(nc3c2)Cc4ccccc4)c1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.437; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2342