Molecule card · MolClass #23219

4896

4896: 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: 23219
InChIKey: LRWLFVYSHODFIA-YMXDCFFPSA-N
Canonical SMILES: CS(=O)(=O)NC3=C(CCCc1ccccc1)C=CN(CC(=O)NC2CCCN(C(=N)N)C2(O))C3(=O)
Standard InChI: InChI=1S/C23H32N6O5S/c1-35(33,34)27-20-17(10-5-9-16-7-3-2-4-8-16)12-14-28(22(20)32)15-19(30)26-18-11-6-13-29(21(18)31)23(24)25/h2-4,7-8,12,14,18,21,27,31H,5-6,9-11,13,15H2,1H3,(H3,24,25)(H,26,30)/t18-,21?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCCC2=C[CH]N(C=C2)C[CH]NC3CNCCC3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.01; 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 · 4896