Molecule card · MolClass #20062

1588

1588: 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: 20062
InChIKey: WPUPTTFRFUDBTA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2Cl)OCCCC(=N)N
Standard InChI: InChI=1S/C17H19ClN2O4S/c1-12-9-13(23-8-4-7-17(19)20)11-14(10-12)24-25(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)
Stored Murcko scaffold: O(Sc1ccccc1)c2ccccc2

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.

1020140#12574
239#18755
247#18763
250#18766
254#18770
260#18775
271#18786
240#18791
281#18796
1188#19677
1591#20065
2207#20666
2218#20676
2234#20689
2296#20746
2689#21118
2745#21173
3362#21767
3377#21780
3815#22188

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.863 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.017; 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 · 1588