Molecule card · MolClass #23538
ZINC17084000
ZINC17084000: 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
- ZINC17084000Metabolite Likeness · compound_name
- MolClass ID
- 23538
- InChIKey
- LHKPDDUTHPXEQK-NSHDSACASA-N
- Canonical SMILES
- COc1ccc(cc1)OC(C)C(=O)ON=C(N)c2cccnc2
- Standard InChI
- InChI=1S/C16H17N3O4/c1-11(22-14-7-5-13(21-2)6-8-14)16(20)23-19-15(17)12-4-3-9-18-10-12/h3-11H,1-2H3,(H2,17,19)/t11-/m0/s1
- Stored Murcko scaffold
- N(O[CH]COc1ccccc1)=Cc2cnccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.522
- 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 · ZINC17084000