Molecule card · MolClass #22733

4385

4385: 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: 22733
InChIKey: LUSCJUZTUPFLPT-UHFFFAOYSA-N
Canonical SMILES: CC4CCCC(C)N4(CCCCCN2C(=O)C(Oc1ccccc12)c3ccccc3Cl)
Standard InChI: InChI=1S/C26H33ClN2O2/c1-19-11-10-12-20(2)28(19)17-8-3-9-18-29-23-15-6-7-16-24(23)31-25(26(29)30)21-13-4-5-14-22(21)27/h4-7,13-16,19-20,25H,3,8-12,17-18H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2N([CH]C1c3ccccc3)CCCCCN4CCCCC4

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.

1195#19684
1231#19720
2761#21189

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.006 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.703; 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 · 4385