Molecule card · MolClass #20839

2391

2391: 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: 20839
InChIKey: TWRHMDJPLBCLMU-ZRDIBKRKSA-N
Canonical SMILES: CC(=CC(=O)O)c1ccc2c(C)cc(nc2(c1))Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C21H19N3O3/c1-12(10-20(25)26)15-5-8-17-13(2)9-19(24-18(17)11-15)27-16-6-3-14(4-7-16)21(22)23/h3-11H,1-2H3,(H3,22,23)(H,25,26)/b12-10+
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc3ccccc13

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.

1533512#13459
632#19142
2405#20853
3216#21630
3982#22347
4196#22549
4383#22731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.66; 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 · 2391