Molecule card · MolClass #23489
ZINC20274017
ZINC20274017: 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
- ZINC20274017Metabolite Likeness · compound_name
- MolClass ID
- 23489
- InChIKey
- CFHWHLNLDHMAOV-CYBMUJFWSA-O
- Canonical SMILES
- [N+]C(CCN1CCOCC1)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H18Cl2N2O/c14-10-1-2-11(12(15)9-10)13(16)3-4-17-5-7-18-8-6-17/h1-2,9,13H,3-8,16H2/p+1/t13-/m1/s1
- Stored Murcko scaffold
- O1CCN(CC1)CCCc2ccccc2
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.
- LOPAC 01153#953
- 11957677#9433
- HMDB01529#24013
- Cl.CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1#154042
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
- 40.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.836
- 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 · ZINC20274017