Molecule card · MolClass #23602
ZINC04237615
ZINC04237615: 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
- ZINC04237615Metabolite Likeness · compound_name
- MolClass ID
- 23602
- InChIKey
- JTSFZAOSLMMPNX-UHFFFAOYSA-N
- Canonical SMILES
- Nn1c(nnc1S)C(F)F
- Standard InChI
- InChI=1S/C3H4F2N4S/c4-1(5)2-7-8-3(10)9(2)6/h1H,6H2,(H,8,10)
- Stored Murcko scaffold
- n1nc[nH]c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 166.154 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.413
- 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 · ZINC04237615