Molecule card · MolClass #18682

166

166: 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: 18682
InChIKey: KGDIXRUPHWTRKD-GDQKNDLDSA-N
Canonical SMILES: CCc3nc1cc(ccc1n3(CC=Cc2cccc(N)c2))OC4CCN(CC4)C(C)=N
Standard InChI: InChI=1S/C25H31N5O/c1-3-25-28-23-17-22(31-21-11-14-29(15-12-21)18(2)26)9-10-24(23)30(25)13-5-7-19-6-4-8-20(27)16-19/h4-10,16-17,21,26H,3,11-15,27H2,1-2H3/b7-5+,26-18?
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.

147#18663
155#18671
163#18679
4599#22939

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.914; 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 · 166