Molecule card · MolClass #23616
ZINC20538314
ZINC20538314: 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
- ZINC20538314Metabolite Likeness · compound_name
- MolClass ID
- 23616
- InChIKey
- XHPRQNDKZWGLQX-LJQANCHMSA-O
- Canonical SMILES
- CN4CCN(c1cccc(c1)N2CCC(CC2)[N+]CC3COCCO3)C4(=O)
- Standard InChI
- InChI=1S/C20H30N4O3/c1-22-9-10-24(20(22)25)18-4-2-3-17(13-18)23-7-5-16(6-8-23)21-14-19-15-26-11-12-27-19/h2-4,13,16,19,21H,5-12,14-15H2,1H3/p+1/t19-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]N(c2cccc(c2)N3CCC(CC3)[NH2+]CC4OCCOC4)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.035
- 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 · ZINC20538314