Structure of molecule 22185

Molecule card · MolClass #22185

3812

3812: 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
22185
InChIKey
PRCNKKYERFTQTO-UHFFFAOYSA-N
Canonical SMILES
O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2cccc[n+]2([O-]))NCc3ncccc3Cl
Standard InChI
InChI=1S/C19H16Cl2F2N6O3/c20-12-4-3-6-24-13(12)8-25-16(30)10-28-15(21)9-26-17(18(28)31)27-11-19(22,23)14-5-1-2-7-29(14)32/h1-7,9H,8,10-11H2,(H,25,30)(H,26,27)
Stored Murcko scaffold
N=1C=CN([CH]C1NCCc2cccc[nH+]2)C[CH]NCc3ncccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
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
113.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
485.272 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.14
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 3812