Molecule card · MolClass #13784
1952836
1952836: 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
- 13784
- InChIKey
- NGCOHFYXQBVSSN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1ccc2oc(cc2(c1))c3ccccc3
- Standard InChI
- InChI=1S/C16H12O2/c1-11(17)13-7-8-15-14(9-13)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3
- Stored Murcko scaffold
- o1c2ccccc2cc1-c3ccccc3
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.
- 131862-22-1#4475
- 666220#10804
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.895
- 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 · 1952836