Molecule card · MolClass #3001
6795-27-3
6795-27-3: 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
- 3001
- InChIKey
- RBDKZGXATKRZKY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NN=CC2=CN(O)c1ccccc1N2(O)
- Standard InChI
- InChI=1S/C11H12N4O3/c1-8(16)13-12-6-9-7-14(17)10-4-2-3-5-11(10)15(9)18/h2-7,17-18H,1H3,(H,13,16)
- 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.
- 118174-26-8#5987
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.252
- 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 · 6795-27-3