Molecule card · MolClass #22033

3641

3641: 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: 22033
InChIKey: LSLVCIWDJBWFRJ-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(CSc2ccccc23)NS(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C26H27N5O4S2/c27-25(28)20-12-10-18(11-13-20)14-29-24(32)15-31-22-8-4-5-9-23(22)36-16-21(26(31)33)30-37(34,35)17-19-6-2-1-3-7-19/h1-13,21,30H,14-17H2,(H3,27,28)(H,29,32)/t21-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2SC1)C[CH]NCc3ccccc3)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.

3578#21973
3640#22032
4115#22474
4116#22475
4736#23067
4753#23083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.234; 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 · 3641