Molecule card · MolClass #22771

4424

4424: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22771
InChIKey: LOIQROHBNJYIKB-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c6ccccc6(c1ccc(cc1)N4CCc5c(nn(c2cccc(c2)C3=NNC(=O)N3)c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4)CC2)n1-c5cccc(c5)C6=NN[CH]N6

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.

5073#23389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.468; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4424