Structure of molecule 21431

Molecule card · MolClass #21431

3012

3012: 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
21431
InChIKey
NVEFBOWXIYQHPY-UHFFFAOYSA-N
Canonical SMILES
O=C(Cc2cccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))NCc3cc(ccc3n4cnnn4)Cl
Standard InChI
InChI=1S/C22H19ClF2N8O2/c23-16-7-8-18(32-14-29-30-31-32)15(10-16)12-27-21(34)11-17-4-3-6-20(33(17)35)28-13-22(24,25)19-5-1-2-9-26-19/h1-10,14,28H,11-13H2,(H,27,34)
Stored Murcko scaffold
n1ncn(n1)-c2ccccc2CN[CH]Cc3cccc(NCCc4ncccc4)[nH+]3

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
124.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.889 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.56
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 · 3012