Molecule card · MolClass #15856
1303884
1303884: 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
- 15856
- InChIKey
- MXFPYXKIZFIHEF-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncn(n1)C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C9H8N4O/c10-9-11-6-13(12-9)8(14)7-4-2-1-3-5-7/h1-6H,(H2,10,12)
- Stored Murcko scaffold
- n1cnn(c1)[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.437
- 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 · 1303884