Molecule card · MolClass #19748

1259

1259: 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: 19748
InChIKey: ONCZGANFIGDBJF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(CCc1ccc(cc1)C(=N)N)Cn3cnc2ccc(cc23)C(=N)N
Standard InChI: InChI=1S/C22H26N6O2/c1-2-30-22(29)17(8-5-14-3-6-15(7-4-14)20(23)24)12-28-13-27-18-10-9-16(21(25)26)11-19(18)28/h3-4,6-7,9-11,13,17H,2,5,8,12H2,1H3,(H3,23,24)(H3,25,26)
Stored Murcko scaffold: n1cn(c2ccccc12)CCCCc3ccccc3

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.

1286#19775
1303#19792
2683#21112

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.432; 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 · 1259