Molecule card · MolClass #22885

4544

4544: 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: 22885
InChIKey: LGGUFBYXMLCOMY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c2ccc3ccccc3(c2))C(=O)c4nccs4
Standard InChI: InChI=1S/C25H29N7O5S2/c26-25(27)29-9-3-6-20(23(35)24-28-10-13-38-24)30-21(33)15-31-11-12-32(16-22(31)34)39(36,37)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,7-8,10,13-14,20H,3,6,9,11-12,15-16H2,(H,30,33)(H4,26,27,29)
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.

3738#22124

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: 571.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.644; 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 · 4544