Molecule card · MolClass #15880
1913404
1913404: 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
- 15880
- InChIKey
- KFHIRLBEHFSPGI-BJMVGYQFSA-N
- Canonical SMILES
- Nc2nnnn2(N=Cc1ccc(O)cc1)
- Standard InChI
- InChI=1S/C8H8N6O/c9-8-11-12-13-14(8)10-5-6-1-3-7(15)4-2-6/h1-5,15H,(H2,9,11,13)/b10-5+
- Stored Murcko scaffold
- n1ncn(n1)N=Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 102.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.483
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1913404