Molecule card · MolClass #20582

2115

2115: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20582
InChIKey: YYQVQJJZTOMKHV-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(Cc2c(C)ncn2(CC(=O)NCCN))
Standard InChI: InChI=1S/C22H28N6O4S/c1-16-8-9-19(26-33(31,32)14-18-6-4-3-5-7-18)22(30)28(16)12-20-17(2)25-15-27(20)13-21(29)24-11-10-23/h3-9,15,26H,10-14,23H2,1-2H3,(H,24,29)
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
2114#20581
2039#20682
3148#21566
4296#22647
2118#23405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.614; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2115