Molecule card · MolClass #16777
1537226
1537226: 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
- 16777
- InChIKey
- QCENQHOKVFQGDR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2CC(C)C(Nc2(c1))N3CC(C)OC(C)C3
- Standard InChI
- InChI=1S/C17H22N2O/c1-11-5-6-15-8-12(2)17(18-16(15)7-11)19-9-13(3)20-14(4)10-19/h5-8,13-14H,9-10H2,1-4H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCOCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.831
- 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 · 1537226