Molecule card · MolClass #20050

1575

1575: 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: 20050
InChIKey: BQNGEKYQVAXLIJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)Oc2cc(C)cc(c2)OCC3CCN(CC3)C(=N)N
Standard InChI: InChI=1S/C22H27N3O6S/c1-15-11-17(30-14-16-7-9-25(10-8-16)22(23)24)13-18(12-15)31-32(27,28)20-6-4-3-5-19(20)21(26)29-2/h3-6,11-13,16H,7-10,14H2,1-2H3,(H3,23,24)
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
1580#20055
1587#20061
1598#20072
2822#21250
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.466; 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 · 1575