Molecule card · MolClass #23892
ZINC04854729
ZINC04854729: 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
- ZINC04854729Metabolite Likeness · compound_name
- MolClass ID
- 23892
- InChIKey
- WXBKXUXOOFUSPG-AWEZNQCLSA-N
- Canonical SMILES
- C=CCN3CC=2NC(=O)NC(c1ccc(cc1)OC)C=2C3(=O)
- Standard InChI
- InChI=1S/C16H17N3O3/c1-3-8-19-9-12-13(15(19)20)14(18-16(21)17-12)10-4-6-11(22-2)7-5-10/h3-7,14H,1,8-9H2,2H3,(H2,17,18,21)/t14-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]C2=C(N[CH]NC2c3ccccc3)C1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.553
- 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 · ZINC04854729