Molecule card · MolClass #5706
135086-96-3
135086-96-3: 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
- 5706
- InChIKey
- IUKQXIVMVHBKCZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)C=Nn3nnc2ccnc2c3(O)
- Standard InChI
- InChI=1S/C14H12N6O2/c1-9(21)17-11-4-2-10(3-5-11)8-16-20-14(22)13-12(18-19-20)6-7-15-13/h2-8,22H,1H3,(H,17,21)
- Stored Murcko scaffold
- n1nn(N=Cc2ccccc2)cc-3nccc13
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.85
- 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 · 135086-96-3