Molecule card · MolClass #20836

2388

2388: 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: 20836
InChIKey: DVCJENRAUPKDNO-UHFFFAOYSA-N
Canonical SMILES: COc3cc(Oc2nc(Oc1cccc(c1)C(=O)N(C)C)c(F)c(C)c2(F))c(O)c(c3)C(=N)N
Standard InChI: InChI=1S/C23H22F2N4O5/c1-11-17(24)21(33-13-7-5-6-12(8-13)23(31)29(2)3)28-22(18(11)25)34-16-10-14(32-4)9-15(19(16)30)20(26)27/h5-10,30H,1-4H3,(H3,26,27)
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.563; 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 · 2388