Molecule card · MolClass #18949

436

436: 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: 18949
InChIKey: ZCRCATCUHFHFSU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cc(nc(c1)Oc2cccc(c2)C(=N)N)Oc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C22H21N5O4/c1-2-29-22(28)15-11-18(30-16-7-3-5-13(9-16)20(23)24)27-19(12-15)31-17-8-4-6-14(10-17)21(25)26/h3-12H,2H2,1H3,(H3,23,24)(H3,25,26)
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
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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.767; 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 · 436