Molecule card · MolClass #23466
ZINC06585861
ZINC06585861: 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
- ZINC06585861Metabolite Likeness · compound_name
- MolClass ID
- 23466
- InChIKey
- HWWKVKTXFBLBEP-UHFFFAOYSA-O
- Canonical SMILES
- CCOc1ccc(cc1)OCC[N+]3CN(CCO)c4nc2ccccc2n4(C3)
- Standard InChI
- InChI=1S/C21H26N4O3/c1-2-27-17-7-9-18(10-8-17)28-14-12-23-15-24(11-13-26)21-22-19-5-3-4-6-20(19)25(21)16-23/h3-10,26H,2,11-16H2,1H3/p+1
- Stored Murcko scaffold
- n1c2ccccc2n3c1NC[NH+](C3)CCOc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.242
- 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 · ZINC06585861