Molecule card · MolClass #5716
139953-76-7
139953-76-7: 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
- 5716
- InChIKey
- AWLMNAUQTDWLOT-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=Nn2nnc3c4ccccc4(nc3(c2(O)))
- Standard InChI
- InChI=1S/C16H11N5O2/c22-11-7-5-10(6-8-11)9-17-21-16(23)15-14(19-20-21)12-3-1-2-4-13(12)18-15/h1-9,22-23H
- Stored Murcko scaffold
- n1nn(N=Cc2ccccc2)cc-3nc4ccccc4c13
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.
- 139953-77-8#2813
- 139953-78-9#3093
- 135086-92-9#3988
- 135086-94-1#5917
- 135086-93-0#6253
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.858
- 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 · 139953-76-7