Molecule card · MolClass #20265

1791

1791: 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: 20265
InChIKey: ZKPKJBOKOMILAA-UHFFFAOYSA-N
Canonical SMILES: OCCN5CCCCC5(CCNc4nccc3oc(Cc1cc(ccc1n2cncn2)Cl)nc34)
Standard InChI: InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

1752#20226
1789#20263
1795#20269
2995#21414
3010#21429
3338#21744
4911#23233

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.979 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.403; 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 · 1791