Structure of molecule 21418

Molecule card · MolClass #21418

2999

2999: 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
21418
InChIKey
ZWVYGCIFBNEGDO-UHFFFAOYSA-N
Canonical SMILES
N#Cc3ccc(NCC(F)(F)c1ccccn1)[n+]([O-])c3(CC(=O)NCc2ncccc2(F))
Standard InChI
InChI=1S/C21H17F3N6O2/c22-15-4-3-9-26-16(15)12-28-20(31)10-17-14(11-25)6-7-19(30(17)32)29-13-21(23,24)18-5-1-2-8-27-18/h1-9,29H,10,12-13H2,(H,28,31)
Stored Murcko scaffold
n1ccccc1CN[CH]Cc2cccc(NCCc3ncccc3)[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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
117.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.905
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 · 2999