Molecule card · MolClass #21683

3270

3270: 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: 21683
InChIKey: TYROUPLTXOPHHO-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ncc(cn1)c2ccccc2S(N)(=O)=O)n(n3)c4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C22H20N8O3S/c1-13-9-18(30(29-13)16-6-4-5-14(10-16)20(23)24)21(31)28-22-26-11-15(12-27-22)17-7-2-3-8-19(17)34(25,32)33/h2-12H,1H3,(H3,23,24)(H2,25,32,33)(H,26,27,28,31)
Stored Murcko scaffold: n1cc(cnc1N[CH]c2ccnn2-c3ccccc3)-c4ccccc4

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.

2763#21191

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.772; 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 · 3270