Molecule card · MolClass #22606

4254

4254: 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: 22606
InChIKey: BWVHRWKRSPMRHO-IWGRKNQJSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CCCCC(=Cc2ccc(cc2)C(N)=O)C3(=O)
Standard InChI: InChI=1S/C23H23N3O2/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)27)14-16-7-11-18(12-8-16)23(26)28/h5-14H,1-4H2,(H3,24,25)(H2,26,28)/b19-13+,20-14+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCCC2

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.

417#18930
543#19053
789#19298
1405#19894
1419#19908
1420#19909
1426#19915
1435#19924
2561#20994
2891#21311
2895#21315
3902#22269
4035#22395
4037#22397
4537#22879
4648#22983
4877#23202
4989#23307
5020#23337

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.567; 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 · 4254