Molecule card · MolClass #18957

444

444: 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: 18957
InChIKey: DGTKDVQDJOYSOI-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C24H19F6N5O2S/c1-35-20-7-6-17(12-19(20)33-21(35)8-13-2-4-14(5-3-13)22(31)32)34-38(36,37)18-10-15(23(25,26)27)9-16(11-18)24(28,29)30/h2-7,9-12,34H,8H2,1H3,(H3,31,32)
Stored Murcko scaffold: n1c2cc(ccc2[nH]c1Cc3ccccc3)NSc4ccccc4

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.

426#18939
470#18983
2334#20783
4175#22529
4177#22531
4466#22810

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: 122.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.539; 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 · 444