Molecule card · MolClass #23672
ZINC20934614
ZINC20934614: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ZINC20934614Metabolite Likeness · compound_name
- MolClass ID
- 23672
- InChIKey
- UCNDMZZADRGKKZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c3N=C(O)C(=NNc1c(F)c(F)nc(F)c1(F))c3(c2)
- Standard InChI
- InChI=1S/C15H10F4N4O/c1-5-3-6(2)10-7(4-5)11(15(24)20-10)22-23-12-8(16)13(18)21-14(19)9(12)17/h3-4H,1-2H3,(H,21,23)(H,20,22,24)
- Stored Murcko scaffold
- n1ccc(cc1)NN=C2C=Nc3ccccc32
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.743
- 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 · ZINC20934614