Molecule card · MolClass #22597

4245

4245: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22597
InChIKey: BQKUELYABDCOLP-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cccc(c4)S(N)(=O)=O
Standard InChI: InChI=1S/C23H21N5O5S2/c1-15-13-21(28(27-15)18-5-4-6-19(14-18)34(24,30)31)23(29)26-17-11-9-16(10-12-17)20-7-2-3-8-22(20)35(25,32)33/h2-14H,1H3,(H,26,29)(H2,24,30,31)(H2,25,32,33)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccccc4

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.

249#18765
1243#19732
1269#19758
1277#19766
1291#19780
1308#19797
1310#19799
1317#19806
1370#19859
1377#19866
1378#19867
1380#19869
1382#19871
1389#19878
1392#19881
1397#19886
1411#19900
1414#19903
1415#19904
1422#19911

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 184 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.186; 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 · 4245