Molecule card · MolClass #19856

1367

1367: 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: 19856
InChIKey: YQQRSYVPRXZCOF-IBGZPJMESA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C3CCCN3(C(=O)CNS(=O)(=O)c1ccc2ccccc2(c1))
Standard InChI: InChI=1S/C22H30N6O4S/c23-22(24)26-12-4-3-11-25-21(30)19-8-5-13-28(19)20(29)15-27-33(31,32)18-10-9-16-6-1-2-7-17(16)14-18/h1-2,6-7,9-10,14,19,27H,3-5,8,11-13,15H2,(H,25,30)(H4,23,24,26)/t19-/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
2795#21223
2805#21233
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: 10; 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: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.555; 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 · 1367