Molecule card · MolClass #21744

3338

3338: 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: 21744
InChIKey: CDJAIRYCIJZATA-UHFFFAOYSA-N
Canonical SMILES: C5CCC(CCNc3nccc4oc(Cc1cc(ccc1n2cncn2)Cl)nc34)NC5
Standard InChI: InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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
1791#20265
1795#20269
2995#21414
3010#21429
4911#23233

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 93.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.926 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.873; 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 · 3338