Structure of molecule 20510

Molecule card · MolClass #20510

2009

2009: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
20510
InChIKey
ZKXUXMAGBFCLGQ-UHFFFAOYSA-N
Canonical SMILES
N#Cc2ccc(NCC(F)(F)c1ccc(c[n+]1([O-]))Cl)c(F)c2(CC(=O)NCCONC(N)=N)
Standard InChI
InChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H,27,31)(H4,25,26,29)
Stored Murcko scaffold
c1ccc(cc1)NCCc2cccc[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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
162.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
485.848 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.856
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 · 2009