Molecule card · MolClass #22689

4339

4339: 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: 22689
InChIKey: LNERPBMKWIZOIQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nnnc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C21H18N6O4S/c1-31-17-12-10-16(11-13-17)27-20(24-25-26-27)21(28)23-15-8-6-14(7-9-15)18-4-2-3-5-19(18)32(22,29)30/h2-13H,1H3,(H,23,28)(H2,22,29,30)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)-c3ccccc3)n(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.

1097#19586
1099#19588
1142#19631
1485#19973
4659#22993

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.074; 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 · 4339