Molecule card · MolClass #23721
ZINC04300093
ZINC04300093: 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
- ZINC04300093Metabolite Likeness · compound_name
- MolClass ID
- 23721
- InChIKey
- VOHRQAQGDRXXDU-VXGBXAGGSA-O
- Canonical SMILES
- CC1CN(CC(C)O1)C2=[N+]CCN2S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C15H20ClN3O3S/c1-11-9-18(10-12(2)22-11)15-17-7-8-19(15)23(20,21)14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12-/m1/s1
- Stored Murcko scaffold
- O1CCN(C2=[NH+]CCN2Sc3ccccc3)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.166
- 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 · ZINC04300093