Molecule card · MolClass #17897
1913803
1913803: 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
- 17897
- InChIKey
- FSGBYEZGUHBDJI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c(CCNC(C)=O)cn3(CC2CO2)
- Standard InChI
- InChI=1S/C16H20N2O3/c1-11(19)17-6-5-12-8-18(9-14-10-21-14)16-4-3-13(20-2)7-15(12)16/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- O1CC1Cn2ccc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.649
- 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 · 1913803