Molecule card · MolClass #22202

3829

3829: 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: 22202
InChIKey: JKKCOSVNEUQLLQ-SKCDSABHSA-N
Canonical SMILES: NC(=N)NNS(=O)(=O)c1ccc(cc1)NC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3)
Standard InChI: InChI=1S/C29H33N7O6S/c30-28(31)34-35-43(40,41)23-15-13-22(14-16-23)32-26(37)25-12-7-17-36(25)27(38)24(18-20-8-3-1-4-9-20)33-29(39)42-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25,35H,7,12,17-19H2,(H,32,37)(H,33,39)(H4,30,31,34)/t24-,25?/m0/s1
Stored Murcko scaffold: O([CH]NC([CH]N1CCCC1[CH]Nc2ccccc2)Cc3ccccc3)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.

511#19023
4307#22658

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.547; 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 · 3829