Molecule card · MolClass #17092
3027246
3027246: 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
- 17092
- InChIKey
- FEHINXUSBDEUSC-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)n2nc(nc2(NCc1ccco1))c3ccccc3
- Standard InChI
- InChI=1S/C16H16N4O2/c1-2-14(21)20-16(17-11-13-9-6-10-22-13)18-15(19-20)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1[nH]c(nc1-c2ccccc2)NCc3occc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.83
- 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 · 3027246