Structure of molecule 22201

Molecule card · MolClass #22201

3828

3828: 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
22201
InChIKey
ICDINSHVIKUFIQ-UHFFFAOYSA-N
Canonical SMILES
Cc1c(F)c(nc(c1(F))N(C)c2cccc(c2)C(=N)N)Oc3cccc(c3)C(=N)N
Standard InChI
InChI=1S/C21H20F2N6O/c1-11-16(22)20(29(2)14-7-3-5-12(9-14)18(24)25)28-21(17(11)23)30-15-8-4-6-13(10-15)19(26)27/h3-10H,1-2H3,(H3,24,25)(H3,26,27)
Stored Murcko scaffold
n1c(Oc2ccccc2)cccc1Nc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
125.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.25
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 · 3828