Molecule card · MolClass #23131

4803

4803: 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: 23131
InChIKey: ZNBMRULRQJAJNW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc2ccc(nc2(Oc1cccc(c1)C(=N)N))Oc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C21H20N6O3/c1-12(28)26-17-8-9-18(29-15-6-2-4-13(10-15)19(22)23)27-21(17)30-16-7-3-5-14(11-16)20(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H,26,28)
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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.662; 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 · 4803