Molecule card · MolClass #1404
Betonicine
Betonicine: 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
- BetonicineFlucanozole Synergizer · compound_name
- MolClass ID
- 1404
- InChIKey
- MUNWAHDYFVYIKH-WDSKDSINSA-N
- Canonical SMILES
- C[N+]1(C)(CC(O)CC1(C(=O)[O-]))
- Standard InChI
- InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
- Stored Murcko scaffold
- C1CC[NH2+]C1
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.648
- 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.
Flucanozole Synergizer
Dataset #3 · Betonicine