Molecule card · MolClass #19335

828

828: 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: 19335
InChIKey: SCZNNLLAHVLZMK-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)C3CN(CCN3(C(=O)c2nc1CCN(C)Cc1s2))S(=O)(=O)c4ccc5cc(ccc5(c4))Cl
Standard InChI: InChI=1S/C24H26ClN5O4S2/c1-26-22(31)20-13-29(36(33,34)18-6-4-15-11-17(25)5-3-16(15)12-18)9-10-30(20)24(32)23-27-19-7-8-28(2)14-21(19)35-23/h3-6,11-12,20H,7-10,13-14H2,1-2H3,(H,26,31)
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.

846#19352
856#19362
884#19385
3400#21802
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.08 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.15; 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 · 828