Molecule card · MolClass #22731

4383

4383: 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: 22731
InChIKey: KNKTVUFYEBQQAX-WYMLVPIESA-N
Canonical SMILES: CCOC(=O)C=C(C)c1ccc2c(C)cc(nc2(c1))Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C23H23N3O3/c1-4-28-22(27)12-14(2)17-7-10-19-15(3)11-21(26-20(19)13-17)29-18-8-5-16(6-9-18)23(24)25/h5-13H,4H2,1-3H3,(H3,24,25)/b14-12+
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
2405#20853
3216#21630
3982#22347
4196#22549

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: 389.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.404; 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 · 4383