Molecule card · MolClass #20297

1823

1823: 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: 20297
InChIKey: YKPADQOKUBADPX-UXHICEINSA-N
Canonical SMILES: CC2(C)(CC(C(=O)NCc1ccc(nc1)C(=N)N)N(C2)C(=O)C(CC3CCCCC3)NCC(=O)O)
Standard InChI: InChI=1S/C25H38N6O4/c1-25(2)11-20(23(34)30-13-17-8-9-18(22(26)27)28-12-17)31(15-25)24(35)19(29-14-21(32)33)10-16-6-4-3-5-7-16/h8-9,12,16,19-20,29H,3-7,10-11,13-15H2,1-2H3,(H3,26,27)(H,30,34)(H,32,33)/t19-,20+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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.

1848#20322
4572#22912

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.312; 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 · 1823