Molecule card · MolClass #19431

942

942: 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: 19431
InChIKey: GJQZACIVHMEBMF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N(CCCc2ccc(cc2)c3ccccc3S(N)(=O)=O)CC(=O)O
Standard InChI: InChI=1S/C24H26N4O4S/c25-24(26)19-6-3-7-20(15-19)28(16-23(29)30)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(27,31)32/h1-3,6-13,15H,4-5,14,16H2,(H3,25,26)(H,29,30)(H2,27,31,32)
Stored Murcko scaffold: c1ccc(cc1)NCCCc2ccc(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.

81#18600
951#19440
2480#20921
2517#20958
2587#21019
3875#22244
3987#22352

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 158.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.682; 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 · 942