Molecule card · MolClass #22369

4006

4006: 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: 22369
InChIKey: AOOVDEATYRPCIJ-MOPGFXCFSA-N
Canonical SMILES: CCOC(=O)C1CC(CN1)Oc3c(F)c(nc(Oc2cc(ccc2(O))C(=N)N)c3(F))Oc4cccc(c4)C5=NCCN5(C)
Standard InChI: InChI=1S/C29H30F2N6O6/c1-3-40-29(39)19-13-18(14-35-19)41-24-22(30)27(42-17-6-4-5-16(11-17)26-34-9-10-37(26)2)36-28(23(24)31)43-21-12-15(25(32)33)7-8-20(21)38/h4-8,11-12,18-19,35,38H,3,9-10,13-14H2,1-2H3,(H3,32,33)/t18-,19+/m1/s1
Stored Murcko scaffold: n1c(Oc2ccccc2)cc(OC3CNCC3)cc1Oc4cccc(c4)C5=NCCN5

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.

2679#21109

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.737; 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 · 4006