Molecule card · MolClass #19238

728

728: 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: 19238
InChIKey: NQEZOAWZPBBAGJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1cccc(c1)Oc2cc(cc(n2)Oc3cc(ccc3(O))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C21H20N4O5/c1-25(2)14-4-3-5-15(11-14)29-18-9-13(21(27)28)10-19(24-18)30-17-8-12(20(22)23)6-7-16(17)26/h3-11,26H,1-2H3,(H3,22,23)(H,27,28)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3ccccc3

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.

387#18900
413#18926
415#18928
436#18949
442#18955
443#18956
447#18960
448#18961
452#18965
456#18969
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
677#19187

View all molecules with this scaffold →

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.948; 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 · 728