Molecule card · MolClass #21264

2838

2838: 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: 21264
InChIKey: CHNZHMOJVWRFKO-OAQYLSRUSA-N
Canonical SMILES: Cc1ccc(cc1)CNC(=O)C(NC(=O)c2cccc(c2)C(=N)N)c3ccccc3
Standard InChI: InChI=1S/C24H24N4O2/c1-16-10-12-17(13-11-16)15-27-24(30)21(18-6-3-2-4-7-18)28-23(29)20-9-5-8-19(14-20)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
4258#22610
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.931; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2838