Molecule card · MolClass #21822

3421

3421: 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: 21822
InChIKey: JRVSMBQXSSFFJC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC(CCc1ccc(cc1)NS(C)(=O)=O)c2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C20H25N3O4S/c1-27-19(24)13-16(15-4-3-5-17(12-15)20(21)22)9-6-14-7-10-18(11-8-14)23-28(2,25)26/h3-5,7-8,10-12,16,23H,6,9,13H2,1-2H3,(H3,21,22)
Stored Murcko scaffold: c1ccc(cc1)CCCc2ccccc2

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.

9003-53-6#6360
1439#19927
1446#19934
1447#19935
1448#19936
1450#19938
1451#19939
1452#19940
1461#19949
1467#19955
2775#21203
2816#21244
3365#21770
3409#21810
4539#22881
4882#23206
5010#23327

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.307; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3421