Molecule card · MolClass #21802

3400

3400: 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: 21802
InChIKey: GGTXGRWUWSFTKQ-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C3CN(CCN3(C(=O)c2nc1CCN(C)Cc1s2))S(=O)(=O)c4ccc5cc(ccc5(c4))Cl
Standard InChI: InChI=1S/C25H28ClN5O4S2/c1-28(2)24(32)21-14-30(37(34,35)19-7-5-16-12-18(26)6-4-17(16)13-19)10-11-31(21)25(33)23-27-20-8-9-29(3)15-22(20)36-23/h4-7,12-13,21H,8-11,14-15H2,1-3H3
Stored Murcko scaffold: n1c(sc2c1CCNC2)[CH]N3CCN(Sc4ccc5ccccc5c4)CC3

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.

828#19335
846#19352
856#19362
884#19385
3859#22231
4830#23158

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.107 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.292; 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 · 3400