Molecule card · MolClass #23754
ZINC31905510
ZINC31905510: 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
- ZINC31905510Metabolite Likeness · compound_name
- MolClass ID
- 23754
- InChIKey
- ULZDQDWFRUFOCE-GHMZBOCLSA-N
- Canonical SMILES
- N#CC2C(=O)NCCNC2(c1cccc(c1)Cl)
- Standard InChI
- InChI=1S/C12H12ClN3O/c13-9-3-1-2-8(6-9)11-10(7-14)12(17)16-5-4-15-11/h1-3,6,10-11,15H,4-5H2,(H,16,17)/t10-,11-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2NCCN[CH]C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.652
- 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 · ZINC31905510