Molecule card · MolClass #22594

4242

4242: 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: 22594
InChIKey: GYNPTMLMIWOLAM-FPOVZHCZSA-N
Canonical SMILES: NC(=N)NCCCCSCC1CCCN1C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C23H33N5O4S2/c24-23(25)26-11-3-4-13-33-16-19-8-5-12-28(19)22(30)21(15-29)27-34(31,32)20-10-9-17-6-1-2-7-18(17)14-20/h1-2,6-7,9-10,14,19,21,27,29H,3-5,8,11-13,15-16H2,(H4,24,25,26)/t19-,21-/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
2805#21233
2902#21321
2918#21337
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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.682; 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 · 4242