Molecule card · MolClass #19953

1465

1465: 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: 19953
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Canonical SMILES: CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C21H27N5O5S/c1-14(20(28)24-11-15-7-9-17(10-8-15)19(22)23)25-21(29)18(12-27)26-32(30,31)13-16-5-3-2-4-6-16/h2-10,14,18,26-27H,11-13H2,1H3,(H3,22,23)(H,24,28)(H,25,29)/t14-,18+/m0/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)Cc2ccccc2

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.

1464#19952
1471#19959
1472#19960
2792#21220
3493#21892
3502#21901
3513#21912
3515#21914
3517#21916
3536#21935
3537#21936
3553#21952
4107#22466
4730#23061
4748#23079

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.447; 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 · 1465