Molecule card · MolClass #19987

1500

1500: 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: 19987
InChIKey: JXOFUTQSALVIIG-OAQYLSRUSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(C(=O)NCCc2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C24H24N4O2/c25-22(26)19-12-7-13-20(16-19)23(29)28-21(18-10-5-2-6-11-18)24(30)27-15-14-17-8-3-1-4-9-17/h1-13,16,21H,14-15H2,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]NCCc2ccccc2)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.

No other molecules currently have this stored scaffold.

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: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.652; 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 · 1500