Molecule card · MolClass #21019

2587

2587: 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: 21019
InChIKey: YEZAEAJMYZBLJW-UHFFFAOYSA-N
Canonical SMILES: N=C(N)c1cccc(c1)N(CCCc2ccc(cc2)c3ccccc3S(N)(=O)=O)CC(N)=O
Standard InChI: InChI=1S/C24H27N5O3S/c25-23(30)16-29(20-7-3-6-19(15-20)24(26)27)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(28,31)32/h1-3,6-13,15H,4-5,14,16H2,(H2,25,30)(H3,26,27)(H2,28,31,32)
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
942#19431
951#19440
2480#20921
2517#20958
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: 164.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.12; 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 · 2587