Molecule card · MolClass #19155

645

645: 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: 19155
InChIKey: JUEBXTMZTWBXDU-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(O)c(c1)OCC(=O)Nc2ccc(cc2)C(=O)N3CCCC3
Standard InChI: InChI=1S/C20H22N4O4/c21-19(22)14-5-8-16(25)17(11-14)28-12-18(26)23-15-6-3-13(4-7-15)20(27)24-9-1-2-10-24/h3-8,11,25H,1-2,9-10,12H2,(H3,21,22)(H,23,26)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCCC3

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.

623#19133
639#19149
652#19162

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.664; 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 · 645