Molecule card · MolClass #22610

4258

4258: 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: 22610
InChIKey: AUHOANGQVJBRSL-OAQYLSRUSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)C(NC(=O)c2cccc(c2)C(=N)N)c3ccccc3
Standard InChI: InChI=1S/C24H24N4O3/c1-31-20-12-10-16(11-13-20)15-27-24(30)21(17-6-3-2-4-7-17)28-23(29)19-9-5-8-18(14-19)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]NCc2ccccc2)c3ccccc3

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.

2769#21197
2838#21264
4547#22888

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.409; 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 · 4258