Molecule card · MolClass #3566
134785-76-5
134785-76-5: 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
- MolClass ID
- 3566
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)Nc1nc2ccc(cc2([nH]1))C(=NO)c3ccc(F)cc3
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2cc(ccc12)[CH]c3ccccc3
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.
- 31430-15-6#5160
- 31431-39-7#6802
- 103191130#25397
- AZM65#92108
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.621
- 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.
Toxicity Benchmark
Dataset #5 · 134785-76-5