Molecule card · MolClass #15952
3121441
3121441: 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
- 15952
- InChIKey
- RWLFUPQCUCDQER-CLFYSBASSA-N
- Canonical SMILES
- O=C2OC(=NC2(=Cc1ccco1))c3ccco3
- Standard InChI
- InChI=1S/C12H7NO4/c14-12-9(7-8-3-1-5-15-8)13-11(17-12)10-4-2-6-16-10/h1-7H/b9-7-
- Stored Murcko scaffold
- N=1C([CH]OC1c2occc2)=Cc3occc3
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
- 3
- 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
- 64.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.496
- 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 · 3121441