Molecule card · MolClass #22953

4615

4615: 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: 22953
InChIKey: COBIVKOGOVIEAB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc5ccccc5(cc1n4nc(C)cc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O))
Standard InChI: InChI=1S/C29H24N4O5S/c1-18-15-26(33(32-18)25-17-21-8-4-3-7-20(21)16-24(25)29(35)38-2)28(34)31-22-13-11-19(12-14-22)23-9-5-6-10-27(23)39(30,36)37/h3-17H,1-2H3,(H,31,34)(H2,30,36,37)
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
3354#21759
3821#22194
3955#22321
4142#22499
4462#22806

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.929; 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 · 4615