Molecule card · MolClass #18961

448

448: 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: 18961
InChIKey: NKMYAABWJWHHLH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc2cc(cc(n2)Oc3cccc(c3)C(=N)N)C(=O)O
Standard InChI: InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
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
452#18965
456#18969
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
677#19187
678#19188

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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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.023; 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 · 448