Molecule card · MolClass #18217
1985441
1985441: 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
- 18217
- InChIKey
- LLRFZTVGGMHDAO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C3Nc2ccccc2C(C)(C)O3
- Standard InChI
- InChI=1S/C15H17NO2/c1-10-8-9-13(17-10)14-16-12-7-5-4-6-11(12)15(2,3)18-14/h4-9,14,16H,1-3H3
- Stored Murcko scaffold
- o1cccc1C2OCc3ccccc3N2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.127
- 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 · 1985441