Molecule card · MolClass #23434
ZINC10916174
ZINC10916174: 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
- ZINC10916174Metabolite Likeness · compound_name
- MolClass ID
- 23434
- InChIKey
- AIPYDYBJYGSLTL-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)CCC(=O)OCC(=O)Nc3cccc2ncccc23
- Standard InChI
- InChI=1S/C21H17N3O3/c22-13-16-8-6-15(7-9-16)10-11-21(26)27-14-20(25)24-19-5-1-4-18-17(19)3-2-12-23-18/h1-9,12H,10-11,14H2,(H,24,25)
- Stored Murcko scaffold
- n1cccc2c1cccc2N[CH]CO[CH]CCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.503
- 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 · ZINC10916174