Molecule card · MolClass #23867
ZINC04720598
ZINC04720598: 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
- ZINC04720598Metabolite Likeness · compound_name
- MolClass ID
- 23867
- InChIKey
- GXHPWKVRBLKEHP-UHFFFAOYSA-O
- Canonical SMILES
- O=C(CC(c1ccc2OCOc2(c1))c4cnc3ccccn34)NCC[N+]5CCCC5
- Standard InChI
- InChI=1S/C23H26N4O3/c28-23(24-8-12-26-9-3-4-10-26)14-18(17-6-7-20-21(13-17)30-16-29-20)19-15-25-22-5-1-2-11-27(19)22/h1-2,5-7,11,13,15,18H,3-4,8-10,12,14,16H2,(H,24,28)/p+1
- Stored Murcko scaffold
- n1cc(n2ccccc12)C(c3ccc4OCOc4c3)C[CH]NCC[NH+]5CCCC5
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
- 69.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.263
- 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 · ZINC04720598