Molecule card · MolClass #22550

4197

4197: 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: 22550
InChIKey: RMBZABLUXSWSNA-HZFUHODCSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C(Cc1cccnc1)NC(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C33H38N8O5S2/c34-33(35)38-16-8-14-26(29(42)32-37-17-18-47-32)39-30(43)27(20-25-13-7-15-36-21-25)40-31(44)28(19-23-9-3-1-4-10-23)41-48(45,46)22-24-11-5-2-6-12-24/h1-7,9-13,15,17-18,21,26-28,41H,8,14,16,19-20,22H2,(H,39,43)(H,40,44)(H4,34,35,38)/t26-,27-,28+/m0/s1
Stored Murcko scaffold: n1cccc(c1)CC([CH]NC[CH]c2nccs2)N[CH]C(NSCc3ccccc3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 245.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 690.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.889; 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 · 4197