Molecule card · MolClass #24689
3760-0126
3760-0126: 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
- 3760-0126Compound aggregation · compound_name
- MolClass ID
- 24689
- InChIKey
- WIONFLWZINMTTK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2c(cnn2(c1ccccc1))C(=O)Nc3ccccc3)c4cccc(F)c4
- Standard InChI
- InChI=1S/C23H17FN4O2/c24-17-9-7-8-16(14-17)22(29)27-21-20(23(30)26-18-10-3-1-4-11-18)15-25-28(21)19-12-5-2-6-13-19/h1-15H,(H,26,30)(H,27,29)
- Stored Murcko scaffold
- n1cc([CH]Nc2ccccc2)c(N[CH]c3ccccc3)n1-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.105
- 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.
Compound aggregation
Dataset #16 · 3760-0126