Molecule card · MolClass #16616
1361117
1361117: 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
- 16616
- InChIKey
- BGWWZJVIBUPAAB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C2=NCCc1cc(O)c(O)cc12
- Standard InChI
- InChI=1S/C12H15NO2/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12/h5-7,14-15H,3-4H2,1-2H3
- Stored Murcko scaffold
- N1=Cc2ccccc2CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.309
- 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 · 1361117