Molecule card · MolClass #23662
ZINC05405560
ZINC05405560: 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
- ZINC05405560Metabolite Likeness · compound_name
- MolClass ID
- 23662
- InChIKey
- JFEMUAVZGUEZKW-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccc(cc1)C(=O)OCN3C(=O)c2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C17H11NO5/c19-9-11-5-7-12(8-6-11)17(22)23-10-18-15(20)13-3-1-2-4-14(13)16(18)21/h1-9H,10H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)Cn2cc3ccccc3c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.715
- 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 · ZINC05405560