Molecule card · MolClass #17205
3022550
3022550: 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
- 17205
- InChIKey
- NZCGKUQFRUXAGS-LICLKQGHSA-N
- Canonical SMILES
- Cc1cccc(c1)N=CC=C2OC(C)(C)C(C)(C)O2
- Standard InChI
- InChI=1S/C16H21NO2/c1-12-7-6-8-13(11-12)17-10-9-14-18-15(2,3)16(4,5)19-14/h6-11H,1-5H3/b17-10+
- Stored Murcko scaffold
- N(=CC=C1OCCO1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.331
- 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 · 3022550