Molecule card · MolClass #20990

2557

2557: 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: 20990
InChIKey: ZWYHPZWOHTYYQY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C27H31N5O5S/c1-2-37-27(34)32-14-12-31(13-15-32)26(33)24(17-19-6-5-9-22(16-19)25(28)29)30-38(35,36)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,2,12-15,17H2,1H3,(H3,28,29)
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc3ccccc3c2)Cc4ccccc4)CC1

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.

42#18591
936#19425
941#19430
947#19436
949#19438
2044#20514
2529#20968
2548#20981
2558#20991
3253#21667
4096#22455
4500#22842
4578#22918
4977#23297
4983#23302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 154.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.058; 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 · 2557