Molecule card · MolClass #23513
ZINC19773012
ZINC19773012: 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
- ZINC19773012Metabolite Likeness · compound_name
- MolClass ID
- 23513
- InChIKey
- YBXDQUJSRVAOIF-RIYZIHGNSA-N
- Canonical SMILES
- CC(=O)c2ccc3OC(=Cc1ccco1)C(=O)Nc3(c2)
- Standard InChI
- InChI=1S/C15H11NO4/c1-9(17)10-4-5-13-12(7-10)16-15(18)14(20-13)8-11-3-2-6-19-11/h2-8H,1H3,(H,16,18)/b14-8+
- Stored Murcko scaffold
- o1cccc1C=C2Oc3ccccc3N[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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.626
- 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 · ZINC19773012