Molecule card · MolClass #21233

2805

2805: 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: 21233
InChIKey: OJINPSNJOIYPJJ-ICSRJNTNSA-N
Canonical SMILES: NC(=N)NCCCSCC1CCCN1C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C22H31N5O4S2/c23-22(24)25-10-4-12-32-15-18-7-3-11-27(18)21(29)20(14-28)26-33(30,31)19-9-8-16-5-1-2-6-17(16)13-19/h1-2,5-6,8-9,13,18,20,26,28H,3-4,7,10-12,14-15H2,(H4,23,24,25)/t18-,20-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1)c2ccc3ccccc3c2

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.

1263#19752
1273#19762
1282#19771
1285#19774
1363#19852
1365#19854
1367#19856
2795#21223
2902#21321
2918#21337
4242#22594
4250#22602
4376#22725
4684#23018

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.324; 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 · 2805