Molecule card · MolClass #22683

4333

4333: 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: 22683
InChIKey: IPHOQSDIURNFBI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN(C)c2c(F)c(nc(Oc1cc(ccc1(O))C(=N)N)c2(F))Oc3cccc(c3)C4=NCCN4(C)
Standard InChI: InChI=1S/C27H28F2N6O5/c1-4-38-20(37)14-35(3)23-21(28)26(39-17-7-5-6-16(12-17)25-32-10-11-34(25)2)33-27(22(23)29)40-19-13-15(24(30)31)8-9-18(19)36/h5-9,12-13,36H,4,10-11,14H2,1-3H3,(H3,30,31)
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
732#19242
2431#20879

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.129; 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 · 4333