Molecule card · MolClass #19108

598

598: 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: 19108
InChIKey: XAEUEMYHIFFMBB-OWOJBTEDSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCNC(=O)c1ccc(cc1)c2ccc(cc2)S(N)(=O)=O)c3
Standard InChI: InChI=1S/C23H22N4O4S/c24-22(25)19-9-12-21(28)18(14-19)2-1-13-27-23(29)17-5-3-15(4-6-17)16-7-10-20(11-8-16)32(26,30)31/h1-12,14,28H,13H2,(H3,24,25)(H,27,29)(H2,26,30,31)/b2-1+
Stored Murcko scaffold: c1ccc(cc1)C=CCN[CH]c2ccc(cc2)-c3ccccc3

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.

608#19118
609#19119
2379#20827
3241#21655
4809#23137

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.342; 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 · 598