Molecule card · MolClass #22455

4096

4096: 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: 22455
InChIKey: DQNANQHFICTMEW-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C28H33N5O4S/c1-2-6-26(34)32-13-15-33(16-14-32)28(35)25(18-20-7-5-10-23(17-20)27(29)30)31-38(36,37)24-12-11-21-8-3-4-9-22(21)19-24/h3-5,7-12,17,19,25,31H,2,6,13-16,18H2,1H3,(H3,29,30)
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
2557#20990
2558#20991
3253#21667
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.286; 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 · 4096