Molecule card · MolClass #18679

163

163: 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: 18679
InChIKey: KCAUYVZLUMQIBC-BUUKXYNASA-N
Canonical SMILES: CCc3nc1cc(ccc1n3(CC=Cc2cc(N)ccc2(OC)))OC4CCN(CC4)C(C)=N
Standard InChI: InChI=1S/C26H33N5O2/c1-4-26-29-23-17-22(33-21-11-14-30(15-12-21)18(2)27)8-9-24(23)31(26)13-5-6-19-16-20(28)7-10-25(19)32-3/h5-10,16-17,21,27H,4,11-15,28H2,1-3H3/b6-5+,27-18?
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
166#18682
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.829; 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 · 163