Molecule card · MolClass #16518
1701882
1701882: 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
- 16518
- InChIKey
- ZTAYCNWHQGGYQX-UHFFFAOYSA-N
- Canonical SMILES
- CCc2ncc(C(O)c1ccccc1(OC))n2(C)
- Standard InChI
- InChI=1S/C14H18N2O2/c1-4-13-15-9-11(16(13)2)14(17)10-7-5-6-8-12(10)18-3/h5-9,14,17H,4H2,1-3H3
- Stored Murcko scaffold
- n1c[nH]c(c1)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
- 1
- 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
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.57
- 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 · 1701882