Molecule card · MolClass #19242

732

732: 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: 19242
InChIKey: RFXKVRQVMAZJNN-UHFFFAOYSA-N
Canonical SMILES: CN4CCN=C4(c1cccc(c1)Oc2cc(cc(n2)Oc3cc(ccc3(O))C(=N)N)C(=O)O)
Standard InChI: InChI=1S/C23H21N5O5/c1-28-8-7-26-22(28)14-3-2-4-16(9-14)32-19-11-15(23(30)31)12-20(27-19)33-18-10-13(21(24)25)5-6-17(18)29/h2-6,9-12,29H,7-8H2,1H3,(H3,24,25)(H,30,31)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)C4=NCCN4

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.

620#19130
706#19216
2431#20879
4333#22683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 154.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.087; 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 · 732