Molecule card · MolClass #1331
Mepenzolate bromide
Mepenzolate bromide: 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
- Mepenzolate bromideFlucanozole Synergizer · compound_name
- MolClass ID
- 1331
- InChIKey
- GKNPSSNBBWDAGH-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]1(C)(CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3)
- Standard InChI
- InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
- Stored Murcko scaffold
- O([CH]C(c1ccccc1)c2ccccc2)C3CCC[NH2+]C3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.951
- 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 · Mepenzolate bromide