Molecule card · MolClass #23502
ZINC06135778
ZINC06135778: 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
- ZINC06135778Metabolite Likeness · compound_name
- MolClass ID
- 23502
- InChIKey
- SXCZWHSRJWGBFH-YCPBAFNGSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=NNc2ccc3nnc(n3(n2))C(F)(F)C(F)(F)C(F)(F)F
- Standard InChI
- InChI=1S/C17H14F7N7/c1-30(2)11-5-3-10(4-6-11)9-25-26-12-7-8-13-27-28-14(31(13)29-12)15(18,19)16(20,21)17(22,23)24/h3-9H,1-2H3,(H,26,29)/b25-9+
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)NN=Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.898
- 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 · ZINC06135778