Molecule card · MolClass #19165

655

655: 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: 19165
InChIKey: XCVKPLFBAXRCKB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCCC1)c2ccc3c(C)cc(nc3(c2))Oc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C25H27N3O3/c1-3-30-24(29)25(12-4-5-13-25)18-8-11-20-16(2)14-22(28-21(20)15-18)31-19-9-6-17(7-10-19)23(26)27/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,26,27)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc3ccc(cc13)C4CCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 98.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.274; 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 · 655