Molecule card · MolClass #21301

2880

2880: 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: 21301
InChIKey: XPTQCJFKTRWHNA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2cccc(c2)Cl)OCC3CCN(CC3)C(=N)N
Standard InChI: InChI=1S/C20H24ClN3O4S/c1-14-9-17(27-13-15-5-7-24(8-6-15)20(22)23)12-18(10-14)28-29(25,26)19-4-2-3-16(21)11-19/h2-4,9-12,15H,5-8,13H2,1H3,(H3,22,23)
Stored Murcko scaffold: O(Sc1ccccc1)c2cccc(OCC3CCNCC3)c2

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.

305#18819
1558#20034
1560#20036
1565#20040
1566#20041
1571#20046
1572#20047
1575#20050
1580#20055
1587#20061
1598#20072
2822#21250
2823#21251
2840#21266
2844#21270
2854#21278
2873#21295
3282#21694
4260#22612
4344#22694

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.942 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.152; 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 · 2880