Molecule card · MolClass #22746

4398

4398: 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: 22746
InChIKey: AOSMWCCQFQZLNO-QHCPKHFHSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CC(=O)CN3C(=O)C(CCc2ccccc23)NS(=O)(=O)c4ccc5OCCc5(c4)
Standard InChI: InChI=1S/C27H33N5O5S/c28-27(29)31-12-9-18(10-13-31)15-21(33)17-32-24-4-2-1-3-19(24)5-7-23(26(32)34)30-38(35,36)22-6-8-25-20(16-22)11-14-37-25/h1-4,6,8,16,18,23,30H,5,7,9-15,17H2,(H3,28,29)/t23-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N(c4ccccc4CC3)C[CH]CC5CCNCC5)cc2CC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.753; 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 · 4398