Molecule card · MolClass #21195

2767

2767: 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: 21195
InChIKey: WQGBFTYZEGFCHP-CUWPLCDZSA-N
Canonical SMILES: NC1CCC(CC1)CC(=O)CN3CCCCC(NS(=O)(=O)Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C22H33N3O4S/c23-19-11-9-17(10-12-19)14-20(26)15-25-13-5-4-8-21(22(25)27)24-30(28,29)16-18-6-2-1-3-7-18/h1-3,6-7,17,19,21,24H,4-5,8-16,23H2/t17-,19-,21-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]CC2CCCCC2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.765; 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 · 2767