Molecule card · MolClass #22156

3781

3781: 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: 22156
InChIKey: WUNFPOIYYUUSDL-PQHWSOKGSA-N
Canonical SMILES: CC1CNc2cc(ccc2(C1))S(=O)(=O)NC(CCCNC(=N)N)C(=O)N3CCCCC3(C(=O)O)
Standard InChI: InChI=1S/C22H34N6O5S/c1-14-11-15-7-8-16(12-18(15)26-13-14)34(32,33)27-17(5-4-9-25-22(23)24)20(29)28-10-3-2-6-19(28)21(30)31/h7-8,12,14,17,19,26-27H,2-6,9-11,13H2,1H3,(H,30,31)(H4,23,24,25)/t14-,17-,19?/m1/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2ccc3c(c2)NCCC3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.107; 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 · 3781