Molecule card · MolClass #22700

4350

4350: 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: 22700
InChIKey: BOIBFXPIYNHDKE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(cc4(C(=O)Nc2ccc(cn2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C23H18F3N5O4S/c1-35-16-9-7-15(8-10-16)31-18(12-20(30-31)23(24,25)26)22(32)29-21-11-6-14(13-28-21)17-4-2-3-5-19(17)36(27,33)34/h2-13H,1H3,(H2,27,33,34)(H,28,29,32)
Stored Murcko scaffold: n1cc(ccc1N[CH]c2ccnn2-c3ccccc3)-c4ccccc4

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.

1438#19926
2778#21206
3899#22266

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.817; 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 · 4350