Molecule card · MolClass #16174
1987153
1987153: 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
- 16174
- InChIKey
- NTEFHYBVSYZKJL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))Nc3c(nc2ncccn23)c4ccc(C)o4
- Standard InChI
- InChI=1S/C19H18N4O3/c1-12-5-7-15(26-12)17-18(23-10-4-9-20-19(23)22-17)21-13-6-8-14(24-2)16(11-13)25-3/h4-11,21H,1-3H3
- Stored Murcko scaffold
- n1cccn2c1nc(-c3occc3)c2Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.2
- 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 · 1987153