Molecule card · MolClass #19913

1424

1424: 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: 19913
InChIKey: KPTSHMWHZORQOR-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c5ccccc5(c4ccc(NC(=O)c3cc(nn3(c2ccccc2(CNCc1ccccc1)))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C32H26F4N4O3S/c1-44(42,43)29-14-8-6-12-24(29)22-15-16-26(25(33)17-22)38-31(41)28-18-30(32(34,35)36)39-40(28)27-13-7-5-11-23(27)20-37-19-21-9-3-2-4-10-21/h2-18,37H,19-20H2,1H3,(H,38,41)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccccc4CNCc5ccccc5

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.

No other molecules currently have this stored scaffold.

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.871; 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 · 1424