Molecule card · MolClass #16466
1920777
1920777: 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
- 16466
- InChIKey
- HEFPFOYYWGVOSC-UHFFFAOYSA-N
- Canonical SMILES
- CC(N)C(=O)Oc1ccc2C(=O)C(COc2(c1))c3ccon3
- Standard InChI
- InChI=1S/C15H12N2O5/c1-8(16)15(19)22-9-2-3-10-13(6-9)20-7-11(14(10)18)12-4-5-21-17-12/h2-8H,16H2,1H3
- Stored Murcko scaffold
- n1occc1C2=COc3ccccc3[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.84
- 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 · 1920777