Molecule card · MolClass #22132

3754

3754: 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: 22132
InChIKey: BIOWNVOXFGFXII-KUVDFHCCSA-N
Canonical SMILES: CC(C(=O)NC1CCCC(C(=N)N)C1(O))N3CCCC(NS(=O)(=O)Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C22H33N5O5S/c1-14(21(29)25-17-10-5-9-16(19(17)28)20(23)24)27-12-6-11-18(22(27)30)26-33(31,32)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,26,28H,5-6,9-13H2,1H3,(H3,23,24)(H,25,29)/t14?,16?,17-,18-,19?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCC1)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.

1312#19801
4530#22872

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: 1.405; 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 · 3754