Molecule card · MolClass #22741

4393

4393: 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: 22741
InChIKey: ZVDSLRVMLRQJHG-UHFFFAOYSA-N
Canonical SMILES: NCCNc1cccc(c1)Oc2cc(cc(n2)Oc3cc(ccc3(O))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C21H21N5O5/c22-6-7-25-14-2-1-3-15(11-14)30-18-9-13(21(28)29)10-19(26-18)31-17-8-12(20(23)24)4-5-16(17)27/h1-5,8-11,25,27H,6-7,22H2,(H3,23,24)(H,28,29)
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

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.609; 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 · 4393