Molecule card · MolClass #23703
ZINC01103316
ZINC01103316: 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
- ZINC01103316Metabolite Likeness · compound_name
- MolClass ID
- 23703
- InChIKey
- UFAVYRKBDPARIL-KGLIPLIRSA-N
- Canonical SMILES
- CCOC(=O)C(C(C)=O)C(Nc1nonc1(NC(C)=O))c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C17H19ClN4O5/c1-4-26-17(25)13(9(2)23)14(11-5-7-12(18)8-6-11)20-16-15(19-10(3)24)21-27-22-16/h5-8,13-14H,4H2,1-3H3,(H,20,22)(H,19,21,24)/t13-,14+/m1/s1
- Stored Murcko scaffold
- n1onc(c1)NCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · ZINC01103316