Molecule card · MolClass #22034

3642

3642: 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: 22034
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c5ccccc5(c4ccc(NC(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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.

1290#19779
3299#21709
5029#23346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.235; 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 · 3642