Molecule card · MolClass #17997
1947230
1947230: 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
- 17997
- InChIKey
- ISVNGDBGLJJQOJ-DHZHZOJOSA-N
- Canonical SMILES
- Cc1ccc(o1)C(=O)C=C2Nc3ccccc3(OC2(=O))
- Standard InChI
- InChI=1S/C15H11NO4/c1-9-6-7-14(19-9)12(17)8-11-15(18)20-13-5-3-2-4-10(13)16-11/h2-8,16H,1H3/b11-8+
- Stored Murcko scaffold
- o1cccc1[CH]C=C2[CH]Oc3ccccc3N2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.562
- 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 · 1947230