Molecule card · MolClass #22826

4482

4482: 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: 22826
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Canonical SMILES: CC(C)C(OC(=O)N1CCN(CC1)C(=O)N3C(=O)C(CC2CCNCC2)C3(C(=O)O))C(C)C
Standard InChI: InChI=1S/C23H38N4O6/c1-14(2)19(15(3)4)33-23(32)26-11-9-25(10-12-26)22(31)27-18(21(29)30)17(20(27)28)13-16-5-7-24-8-6-16/h14-19,24H,5-13H2,1-4H3,(H,29,30)/t17-,18+/m1/s1
Stored Murcko scaffold: [N]1CCN([CH]N2[CH]C(C2)CC3CCNCC3)CC1

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.

599#19109

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.985; 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 · 4482