Molecule card · MolClass #16668
1917504
1917504: 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
- 16668
- InChIKey
- KSQVOOLIRGVINV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)N2NC(O)CCC2(=O)
- Standard InChI
- InChI=1S/C11H8N2O4/c14-9-5-6-10(15)13(12-9)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,12,14)(H,16,17)
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.29
- 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 · 1917504