Molecule card · MolClass #20853

2405

2405: 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: 20853
InChIKey: WBWIFXJZONDKLP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cc1ccc2c(C)cc(nc2(c1))Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C21H21N3O3/c1-3-26-20(25)12-14-4-9-17-13(2)10-19(24-18(17)11-14)27-16-7-5-15(6-8-16)21(22)23/h4-11H,3,12H2,1-2H3,(H3,22,23)
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
2391#20839
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.552; 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 · 2405