Molecule card · MolClass #20256

1782

1782: 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: 20256
InChIKey: MPSGQHXXALMTIC-UHFFFAOYSA-N
Canonical SMILES: Cc4cc5oc(Cc1cc(ccc1n2cncn2)Cl)nc5(c(NCC(F)(F)c3ccccn3)n4)
Standard InChI: InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCc5ncccc5

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.

1766#20240
3928#22295

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.886 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.345; 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 · 1782