Molecule card · MolClass #16524
1256839
1256839: 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
- 16524
- InChIKey
- OIQRQFPNAWUWBX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CCC#N)c(C)c2(Oc1ccccc1(O))
- Standard InChI
- InChI=1S/C14H15N3O2/c1-10-14(11(2)17(16-10)9-5-8-15)19-13-7-4-3-6-12(13)18/h3-4,6-7,18H,5,9H2,1-2H3
- Stored Murcko scaffold
- n1cc(Oc2ccccc2)c[nH]1
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.
- 3714679#27711
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.331
- 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 · 1256839