Molecule card · MolClass #1435
Thonzonium bromide
Thonzonium bromide: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Thonzonium bromideFlucanozole Synergizer · compound_name56463066Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1435
- InChIKey
- IOYZYMQFUSNATM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(cc1)OC)c2ncccn2
- Standard InChI
- InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
- Stored Murcko scaffold
- n1cccnc1NCc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 22
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 511.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 10.131
- 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 · Thonzonium bromide
BetaCell Transdifferentiation
Dataset #11 · 1007994
Antifungal Pump Inhibitors
Dataset #18 · 56463066