Molecule card · MolClass #21216

2788

2788: 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: 21216
InChIKey: WXSMCGMEOQRDFJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c3cccc2c3(cccc2Cl))C(=O)c4nccs4
Standard InChI: InChI=1S/C25H28ClN7O5S2/c26-18-6-1-5-17-16(18)4-2-8-20(17)40(37,38)33-12-11-32(22(35)15-33)14-21(34)31-19(7-3-9-30-25(27)28)23(36)24-29-10-13-39-24/h1-2,4-6,8,10,13,19H,3,7,9,11-12,14-15H2,(H,31,34)(H4,27,28,30)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3cccc4ccccc34)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.

1512#19999

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.12 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.266; 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 · 2788