Molecule card · MolClass #23654
ZINC05341751
ZINC05341751: 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
- ZINC05341751Metabolite Likeness · compound_name
- MolClass ID
- 23654
- InChIKey
- COEJNDMPKBRNOQ-KSOZTTGBSA-N
- Canonical SMILES
- CCNC(=O)ON=C1CC2CC(C1(=C))C2(C)(C)
- Standard InChI
- InChI=1S/C13H20N2O2/c1-5-14-12(16)17-15-11-7-9-6-10(8(11)2)13(9,3)4/h9-10H,2,5-7H2,1,3-4H3,(H,14,16)/b15-11+/t9-,10+/m0/s1
- Stored Murcko scaffold
- [CH]1[CH]C2CC(C1)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.02
- 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 · ZINC05341751