Molecule card · MolClass #21780

3377

3377: 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: 21780
InChIKey: ZCRWDWTYYRDFMD-UHFFFAOYSA-N
Canonical SMILES: CCc1cc(cc(c1)OS(=O)(=O)c2ccccc2S(C)(=O)=O)OCCCON=C(N)N
Standard InChI: InChI=1S/C19H25N3O7S2/c1-3-14-11-15(27-9-6-10-28-22-19(20)21)13-16(12-14)29-31(25,26)18-8-5-4-7-17(18)30(2,23)24/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H4,20,21,22)
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
1588#20062
1591#20065
2207#20666
2218#20676
2234#20689
2296#20746
2689#21118
2745#21173
3362#21767
3815#22188

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.421; 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 · 3377