Molecule card · MolClass #17040
1611665
1611665: 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
- 17040
- InChIKey
- GCQDXOJZFVLHON-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)C(=O)COc3ncnc2ccccc23
- Standard InChI
- InChI=1S/C18H17N3O2/c1-21(11-14-7-3-2-4-8-14)17(22)12-23-18-15-9-5-6-10-16(15)19-13-20-18/h2-10,13H,11-12H2,1H3
- Stored Murcko scaffold
- n1cnc2ccccc2c1OC[CH][N]Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.239
- 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 · 1611665