Molecule card · MolClass #22958

4620

4620: 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: 22958
InChIKey: UBSXOBOLHKXKMV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(CCCNC(=O)c1ccc(cc1)c2cccnc2)c3
Standard InChI: InChI=1S/C22H22N4O2/c23-21(24)18-9-10-20(27)17(13-18)3-2-12-26-22(28)16-7-5-15(6-8-16)19-4-1-11-25-14-19/h1,4-11,13-14,27H,2-3,12H2,(H3,23,24)(H,26,28)
Stored Murcko scaffold: n1cccc(c1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

3261#21674

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.545; 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 · 4620