Molecule card · MolClass #23590
ZINC06202724
ZINC06202724: 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
- Imported compound names
- ZINC06202724Metabolite Likeness · compound_name
- MolClass ID
- 23590
- InChIKey
- OLWLXRFOFUMYOO-UHFFFAOYSA-M
- Canonical SMILES
- CC=1CC(=O)Nc2ccc(cc2(N=1))C(=O)[O-]
- Standard InChI
- InChI=1S/C11H10N2O3/c1-6-4-10(14)13-8-3-2-7(11(15)16)5-9(8)12-6/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)/p-1
- Stored Murcko scaffold
- N1=CC[CH]Nc2ccccc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.488
- 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.
Metabolite Likeness
Dataset #15 · ZINC06202724