Molecule card · MolClass #15980
1493999
1493999: 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
- 15980
- InChIKey
- OCRUWUQNJDFMRO-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)N(C)C2(O)(c3ccccc3(C(=O)C12(O)))
- Standard InChI
- InChI=1S/C12H12N2O4/c1-13-10(16)14(2)12(18)9(15)7-5-3-4-6-8(7)11(12,13)17/h3-6,17-18H,1-2H3
- Stored Murcko scaffold
- [N]1[CH][N]C2c3ccccc3[CH]C12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.27
- 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 · 1493999