Molecule card · MolClass #16782
3027305
3027305: 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
- 16782
- InChIKey
- PFHRNYQDYVEXIC-XDHOZWIPSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=NN3C(C)Nc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C18H17N3O2/c1-3-23-15-10-8-14(9-11-15)12-19-21-13(2)20-17-7-5-4-6-16(17)18(21)22/h4-12H,3H2,1-2H3/b19-12+
- Stored Murcko scaffold
- N1=CN(N=Cc2ccccc2)[CH]c3ccccc13
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.
- 858833#33878
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 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 · 3027305