Molecule card · MolClass #18600

81

81: 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: 18600
InChIKey: WTZPFQZXGTVVPM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(CCCc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C25H28N4O4S/c1-33-24(30)17-29(21-8-4-7-20(16-21)25(26)27)15-5-6-18-11-13-19(14-12-18)22-9-2-3-10-23(22)34(28,31)32/h2-4,7-14,16H,5-6,15,17H2,1H3,(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.

942#19431
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.169; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 81