Molecule card · MolClass #21709

3299

3299: 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: 21709
InChIKey: QYJVSZKTSGFHME-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nc(cc5(C(=O)Nc3ccc(cc3(F))c4ccccc4S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C24H16F4N6O4S/c25-16-9-12(14-3-1-2-4-20(14)39(30,36)37)5-7-17(16)31-23(35)18-11-21(24(26,27)28)32-34(18)13-6-8-19-15(10-13)22(29)33-38-19/h1-11H,(H2,29,33)(H,31,35)(H2,30,36,37)
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
3642#22034
5029#23346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.173; 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 · 3299