Molecule card · MolClass #20581

2114

2114: 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: 20581
InChIKey: YEMXHITYYCLJSI-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)Cn3cnc(C)c3(CN2C(C)=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C22H27N5O4S/c1-4-23-21(28)13-26-15-24-17(3)20(26)12-27-16(2)10-11-19(22(27)29)25-32(30,31)14-18-8-6-5-7-9-18/h5-11,15,25H,4,12-14H2,1-3H3,(H,23,28)
Stored Murcko scaffold: n1c[nH]c(c1)CN2C=CC=C([CH]2)NSCc3ccccc3

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.

2036#20507
2084#20552
2112#20579
2115#20582
2039#20682
3148#21566
4296#22647
2118#23405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.813; 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 · 2114