Molecule card · MolClass #22131

3753

3753: 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: 22131
InChIKey: REXYZGPCWMZGJE-KRWDZBQOSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c3ccc(c2cccnc2)s3)C4(=O)
Standard InChI: InChI=1S/C21H21N5O3S2/c22-20(23)15-4-1-3-14(11-15)13-26-10-8-17(21(26)27)25-31(28,29)19-7-6-18(30-19)16-5-2-9-24-12-16/h1-7,9,11-12,17,25H,8,10,13H2,(H3,22,23)/t17-/m0/s1
Stored Murcko scaffold: n1cccc(c1)-c2sc(SNC3[CH]N(Cc4ccccc4)CC3)cc2

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.

2583#21015
2664#21094
3217#21631

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.56; 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 · 3753