Molecule card · MolClass #22347

3982

3982: 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: 22347
InChIKey: OMKZBNUIVOVDDW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(CC)c1ccc2c(C)cc(nc2(c1))Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C23H25N3O3/c1-4-18(23(27)28-5-2)16-8-11-19-14(3)12-21(26-20(19)13-16)29-17-9-6-15(7-10-17)22(24)25/h6-13,18H,4-5H2,1-3H3,(H3,24,25)
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
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.335; 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 · 3982