Molecule card · MolClass #21112

2683

2683: 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: 21112
InChIKey: BYRZZJGGXKMSQS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(CCc1cccc(c1)C(=N)N)Cn3cnc2ccc(cc23)C(=N)N
Standard InChI: InChI=1S/C22H26N6O2/c1-2-30-22(29)17(7-6-14-4-3-5-15(10-14)20(23)24)12-28-13-27-18-9-8-16(21(25)26)11-19(18)28/h3-5,8-11,13,17H,2,6-7,12H2,1H3,(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.

1259#19748
1286#19775
1303#19792

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 · 2683