Molecule card · MolClass #5987
118174-26-8
118174-26-8: 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
- 5987
- InChIKey
- BFQSESUWNCKREM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)NN=CC2=CN(O)c1ccccc1N2(O)
- Standard InChI
- InChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)16-15-8-10-9-17(20)11-6-4-5-7-12(11)18(10)21/h4-9,20-21H,1-3H3,(H,16,19)
- Stored Murcko scaffold
- c1ccc2NC=CNc2c1
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.
- 6795-27-3#3001
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
- 97.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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 · 118174-26-8