Molecule card · MolClass #18663

147

147: 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: 18663
InChIKey: PDOXJLINLNULDP-YNSYCDMWSA-N
Canonical SMILES: CCc3nc1cc(ccc1n3(CC=Cc2cc(N)ccc2(O)))OC4CCN(CC4)C(C)=N
Standard InChI: InChI=1S/C25H31N5O2/c1-3-25-28-22-16-21(32-20-10-13-29(14-11-20)17(2)26)7-8-23(22)30(25)12-4-5-18-15-19(27)6-9-24(18)31/h4-9,15-16,20,26,31H,3,10-14,27H2,1-2H3/b5-4+,26-17?
Stored Murcko scaffold: n1cn(c2ccc(OC3CCNCC3)cc12)CC=Cc4ccccc4

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.

155#18671
163#18679
166#18682
4599#22939

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.508; 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 · 147