Molecule card · MolClass #21750

3344

3344: 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: 21750
InChIKey: RSXHXPQRBXWJBY-SFHVURJKSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3nc(ccc3(c2))Cl)C4(=O)
Standard InChI: InChI=1S/C21H20ClN5O3S/c22-19-7-4-14-11-16(5-6-17(14)25-19)31(29,30)26-18-8-9-27(21(18)28)12-13-2-1-3-15(10-13)20(23)24/h1-7,10-11,18,26H,8-9,12H2,(H3,23,24)/t18-/m0/s1
Stored Murcko scaffold: n1cccc2cc(SNC3[CH]N(Cc4ccccc4)CC3)ccc12

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.

759#19268
4645#22980
4825#23153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 137.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.999; 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 · 3344