Molecule card · MolClass #23579

ZINC06821551

ZINC06821551: 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

Imported compound names: ZINC06821551Metabolite Likeness · compound_name
MolClass ID: 23579
InChIKey: AKXDCYLJCCAWPR-UHFFFAOYSA-N
Canonical SMILES: CCCc2nc3nc(C)cc(Nc1ccc(C)c(F)c1)n3(n2)
Standard InChI: InChI=1S/C16H18FN5/c1-4-5-14-20-16-18-11(3)8-15(22(16)21-14)19-12-7-6-10(2)13(17)9-12/h6-9,19H,4-5H2,1-3H3
Stored Murcko scaffold: n1cnn2c1nccc2Nc3ccccc3

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.

1987152#14901
1266738#15089
7968957#28467
7966841#32360
7965398#32964
7968025#47854
4240720#52220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.696; 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.

Metabolite Likeness
Dataset #15 · ZINC06821551