Molecule card · MolClass #21366

2947

2947: 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: 21366
InChIKey: GDIYWCWAJIGIBW-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)NCc3ncccc3(F)
Standard InChI: InChI=1S/C20H17ClF3N5O2/c21-13-6-7-18(28-12-20(23,24)17-5-1-2-8-26-17)29(31)16(13)10-19(30)27-11-15-14(22)4-3-9-25-15/h1-9,28H,10-12H2,(H,27,30)
Stored Murcko scaffold: n1ccccc1CN[CH]Cc2cccc(NCCc3ncccc3)[nH+]2

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.

2999#21418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.83 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.804; 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 · 2947