Molecule card · MolClass #21250

2822

2822: 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: 21250
InChIKey: XGGCAWQOJGOAFT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)COc2cc(cc(c2)Cl)OS(=O)(=O)c3ccccc3Cl
Standard InChI: InChI=1S/C19H21Cl2N3O4S/c20-14-9-15(27-12-13-5-7-24(8-6-13)19(22)23)11-16(10-14)28-29(25,26)18-4-2-1-3-17(18)21/h1-4,9-11,13H,5-8,12H2,(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
2823#21251
2840#21266
2844#21270
2854#21278
2873#21295
2880#21301
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: 458.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.337; 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 · 2822