Molecule card · MolClass #14858
1337014
1337014: 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
- 14858
- InChIKey
- PZLTURSFHDSGSO-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CNc1ncnc2c3ccccc3(oc12)
- Standard InChI
- InChI=1S/C12H9N3O3/c16-9(17)5-13-12-11-10(14-6-15-12)7-3-1-2-4-8(7)18-11/h1-4,6H,5H2,(H,16,17)(H,13,14,15)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.193
- 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 · 1337014