Molecule card · MolClass #23747
ZINC12530336
ZINC12530336: 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
- ZINC12530336Metabolite Likeness · compound_name
- MolClass ID
- 23747
- InChIKey
- OOAXCYHZHLXKNJ-HNNXBMFYSA-O
- Canonical SMILES
- COc1ccc(cc1)Cn3cnc2CC(C(=O)OC)[N+](C)Cc23
- Standard InChI
- InChI=1S/C17H21N3O3/c1-19-10-16-14(8-15(19)17(21)23-3)18-11-20(16)9-12-4-6-13(22-2)7-5-12/h4-7,11,15H,8-10H2,1-3H3/p+1/t15-/m0/s1
- Stored Murcko scaffold
- n1cn(c2c1CC[NH2+]C2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.526
- 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 · ZINC12530336