Molecule card · MolClass #19352

846

846: 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: 19352
InChIKey: OVHHNKPYYVQCLN-UHFFFAOYSA-N
Canonical SMILES: CN4CCc5nc(C(=O)N1CCN(CC1(C(N)=O))S(=O)(=O)c2ccc3cc(ccc3(c2))Cl)sc5(C4)
Standard InChI: InChI=1S/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)
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
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.054 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.632; 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 · 846