Molecule card · MolClass #22383

4022

4022: 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: 22383
InChIKey: JXHRRVFVLWWLCI-NRGCRIOASA-N
Canonical SMILES: NC(=N)C3CCCC(NC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C22H33N5O5S/c23-21(24)16-9-6-11-17(20(16)29)25-19(28)13-27-12-5-4-10-18(22(27)30)26-33(31,32)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,20,26,29H,4-6,9-14H2,(H3,23,24)(H,25,28)/t16?,17-,18-,20?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCCC1)Cc3ccccc3

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.

2749#21177
4667#23001

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.237; 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 · 4022