Molecule card · MolClass #21759

3354

3354: 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: 21759
InChIKey: JUAPVVCKDMHXRU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))n5nc(C)cc5(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O)
Standard InChI: InChI=1S/C28H24N4O4S/c1-18-15-26(32(31-18)23-13-9-21-17-24(36-2)14-10-20(21)16-23)28(33)30-22-11-7-19(8-12-22)25-5-3-4-6-27(25)37(29,34)35/h3-17H,1-2H3,(H,30,33)(H2,29,34,35)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccc5ccccc5c4

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.

114#18633
117#18635
317#18831
322#18836
368#18881
369#18882
376#18889
378#18891
2151#20615
2255#20707
2280#20731
2285#20736
3259#21672
3262#21675
3309#21718
3821#22194
3955#22321
4142#22499
4462#22806
4614#22952

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 124.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.908; 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 · 3354