Molecule card · MolClass #22124

3738

3738: 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: 22124
InChIKey: LCSPIPBAMWVNCU-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c3ccc2c(cccc2Cl)c3)C(=O)c4nccs4
Standard InChI: InChI=1S/C25H28ClN7O5S2/c26-19-4-1-3-16-13-17(6-7-18(16)19)40(37,38)33-11-10-32(22(35)15-33)14-21(34)31-20(5-2-8-30-25(27)28)23(36)24-29-9-12-39-24/h1,3-4,6-7,9,12-13,20H,2,5,8,10-11,14-15H2,(H,31,34)(H4,27,28,30)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3ccc4ccccc4c3)CC2

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.

4544#22885

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.12 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.266; 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 · 3738