Structure of molecule 19832

Molecule card · MolClass #19832

1343

1343: 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
19832
InChIKey
ZRFQFOOQGLYZEY-UHFFFAOYSA-N
Canonical SMILES
Cc3ccnc(CNC(=O)CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)c3(F)
Standard InChI
InChI=1S/C20H18ClF3N6O2/c1-12-5-7-25-13(17(12)22)8-27-16(31)10-30-15(21)9-28-18(19(30)32)29-11-20(23,24)14-4-2-3-6-26-14/h2-7,9H,8,10-11H2,1H3,(H,27,31)(H,28,29)
Stored Murcko scaffold
N=1C=CN([CH]C1NCCc2ncccc2)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
8
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
99.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.845 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.34
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 · 1343