Molecule card · MolClass #17152
3043069
3043069: 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
- 17152
- InChIKey
- TURYPAAYQODQCB-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccccc3(NC(=O)Cc1noc2ccccc12)
- Standard InChI
- InChI=1S/C17H16N2O2/c1-2-12-7-3-5-9-14(12)18-17(20)11-15-13-8-4-6-10-16(13)21-19-15/h3-10H,2,11H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1oc2ccccc2c1C[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.093
- 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 · 3043069