Molecule card · MolClass #17383
2060599
2060599: 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
- 17383
- InChIKey
- XXRUHEXRKOFHFM-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(NC1)C2=COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C13H9NO2/c1-2-7-12-11(6-1)15-9-13(16-12)10-5-3-4-8-14-10/h1-9H
- Stored Murcko scaffold
- n1ccccc1C=2Oc3ccccc3OC2
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
- 0
- 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
- 31.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.708
- 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 · 2060599