Molecule card · MolClass #17765
1936055
1936055: 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
- 17765
- InChIKey
- GKKDVQDDTHQXDY-CAPFRKAQSA-N
- Canonical SMILES
- CCOC(=O)C(=NO)C3=NC1(CCCCC1)Cc2ccccc23
- Standard InChI
- InChI=1S/C18H22N2O3/c1-2-23-17(21)16(20-22)15-14-9-5-4-8-13(14)12-18(19-15)10-6-3-7-11-18/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3/b20-16+
- Stored Murcko scaffold
- N1=Cc2ccccc2CC13CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.31
- 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 · 1936055