Molecule card · MolClass #15447
3041416
3041416: 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
- 15447
- InChIKey
- LREMSAFNVUUPBH-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Oc1ccccc1N4(Cc2nnc(o2)c3ccccc3)
- Standard InChI
- InChI=1S/C16H11N3O3/c20-16-19(12-8-4-5-9-13(12)21-16)10-14-17-18-15(22-14)11-6-2-1-3-7-11/h1-9H,10H2
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)CN3[CH]Oc4ccccc43
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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 · 3041416