Molecule card · MolClass #23770
ZINC01688189
ZINC01688189: 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
- ZINC01688189Metabolite Likeness · compound_name
- MolClass ID
- 23770
- InChIKey
- MDOXHJZURHCUMG-UHFFFAOYSA-O
- Canonical SMILES
- c1ccc3c(c1)Oc2ccccc2N3(CC[N+](CCCl)CCCl)
- Standard InChI
- InChI=1S/C18H20Cl2N2O/c19-9-11-21(12-10-20)13-14-22-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)22/h1-8H,9-14H2/p+1
- Stored Murcko scaffold
- O1c2ccccc2Nc3ccccc13
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.
- 112022-13-6#6766
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.6
- 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 · ZINC01688189