Molecule card · MolClass #22725

4376

4376: 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: 22725
InChIKey: OXDKISGMYBJXJC-VOQZNFBZSA-N
Canonical SMILES: COC(C)C(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N3CCCC3(C(=O)NCCCCN=C(N)N)
Standard InChI: InChI=1S/C25H36N6O5S/c1-17(36-2)22(30-37(34,35)20-12-11-18-8-3-4-9-19(18)16-20)24(33)31-15-7-10-21(31)23(32)28-13-5-6-14-29-25(26)27/h3-4,8-9,11-12,16-17,21-22,30H,5-7,10,13-15H2,1-2H3,(H,28,32)(H4,26,27,29)/t17-,21+,22-/m1/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
4242#22594
4250#22602
4684#23018

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.267; 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 · 4376