Molecule card · MolClass #16103
1913545
1913545: 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
- 16103
- InChIKey
- SPXZWCAJRKSTBG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C(Nn2cnnc2)c3cccc(F)c3(O)
- Standard InChI
- InChI=1S/C16H15FN4O2/c1-23-14-8-3-2-5-11(14)15(20-21-9-18-19-10-21)12-6-4-7-13(17)16(12)22/h2-10,15,20,22H,1H3
- Stored Murcko scaffold
- n1ncn(c1)NC(c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.953
- 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 · 1913545