Molecule card · MolClass #21718

3309

3309: 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: 21718
InChIKey: FRKLXQVPIVHUTQ-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cc5ccccc5(cc4(O))
Standard InChI: InChI=1S/C27H22N4O4S/c1-17-14-24(31(30-17)23-15-19-6-2-3-7-20(19)16-25(23)32)27(33)29-21-12-10-18(11-13-21)22-8-4-5-9-26(22)36(28,34)35/h2-16,32H,1H3,(H,29,33)(H2,28,34,35)
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
3354#21759
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.587; 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 · 3309