Molecule card · MolClass #16108
1952066
1952066: 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
- 16108
- InChIKey
- BWJZLSBWVJZLGX-NHCUHLMSSA-N
- Canonical SMILES
- CN3Cc1ccccc1c4ccccc4(COC2CCCCC23)
- Standard InChI
- InChI=1S/C21H25NO/c1-22-14-16-8-2-4-10-18(16)19-11-5-3-9-17(19)15-23-21-13-7-6-12-20(21)22/h2-5,8-11,20-21H,6-7,12-15H2,1H3/t20-,21-/m1/s1
- Stored Murcko scaffold
- O1Cc2ccccc2-c3ccccc3CNC4CCCCC14
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · 1952066