Molecule card · MolClass #23540
ZINC31013328
ZINC31013328: 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
- ZINC31013328Metabolite Likeness · compound_name
- MolClass ID
- 23540
- InChIKey
- DQLFYHBUXPYANP-BTDICHCPSA-N
- Canonical SMILES
- CC(C)CCNC(=O)C(C)OC(=O)C=Cc1ccnn1(C)
- Standard InChI
- InChI=1S/C15H23N3O3/c1-11(2)7-9-16-15(20)12(3)21-14(19)6-5-13-8-10-17-18(13)4/h5-6,8,10-12H,7,9H2,1-4H3,(H,16,20)/b6-5+/t12-/m1/s1
- Stored Murcko scaffold
- n1ccc[nH]1
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.
- LOPAC 01028#657
- Betazole hydrochloride#1862
- 11957593#9452
- 3120002#14803
- 1911959#16292
- 2061230#16673
- 1943210#17206
- ZINC26511548#23704
- ZINC22285238#23822
- R304-0004#24588
- 103406649#25275
- 3711533#25684
- 26727523#25868
- 24824386#25918
- 24818543#26149
- 24821096#26256
- 24802869#26340
- 3712913#26924
- 26725696#27290
- 26729544#27566
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.374
- 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 · ZINC31013328