Structure of molecule 19395

Molecule card · MolClass #19395

898

898: 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
19395
InChIKey
IPUXGRLOKVBUNT-UHFFFAOYSA-N
Canonical SMILES
O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ccccc3n4cncn4
Standard InChI
InChI=1S/C22H19ClF2N8O2/c23-18-10-29-20(30-12-22(24,25)17-7-3-4-8-27-17)21(35)32(18)11-19(34)28-9-15-5-1-2-6-16(15)33-14-26-13-31-33/h1-8,10,13-14H,9,11-12H2,(H,28,34)(H,29,30)
Stored Murcko scaffold
n1cnn(c1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4ncccc4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
117.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.889 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.4
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 · 898