Molecule card · MolClass #19915

1426

1426: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19915
InChIKey: OYDUESKWRWEILZ-SIBCGJTDSA-N
Canonical SMILES: CN=C(N)c1ccc(cc1)C=C3CCCCC(=Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C24H26N4O/c1-28-24(27)19-12-8-17(9-13-19)15-21-5-3-2-4-20(22(21)29)14-16-6-10-18(11-7-16)23(25)26/h6-15H,2-5H2,1H3,(H3,25,26)(H2,27,28)/b20-14-,21-15-
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
1435#19924
2561#20994
2891#21311
2895#21315
3902#22269
4035#22395
4037#22397
4254#22606
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: 105.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.258; 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 · 1426