Molecule card · MolClass #20589

2122

2122: 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: 20589
InChIKey: CWIQDOZXBVFZKT-HMTLIYDFSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C23H33N5O3S/c1-28(20-9-5-6-10-20)23(29)21(15-17-11-13-19(14-12-17)22(24)26-25)27-32(30,31)16-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-22,26-27H,5-6,9-10,15-16,24-25H2,1H3/t21-,22?/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSCc1ccccc1)Cc2ccccc2)C3CCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.769; 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 · 2122