Molecule card · MolClass #20981

2548

2548: 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: 20981
InChIKey: CCIUEYWVRCQMRD-HSZRJFAPSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCN(C=O)CC4
Standard InChI: InChI=1S/C25H27N5O4S/c26-24(27)21-7-3-4-18(14-21)15-23(25(32)30-12-10-29(17-31)11-13-30)28-35(33,34)22-9-8-19-5-1-2-6-20(19)16-22/h1-9,14,16-17,23,28H,10-13,15H2,(H3,26,27)/t23-/m1/s1
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
2557#20990
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.228; 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 · 2548