Molecule card · MolClass #29298
24829114
24829114: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24829114Antifungal Pump Inhibitors · compound_name24829114Mitochondrial Fusion · compound_name
- MolClass ID
- 29298
- InChIKey
- PMXQYLZSJZTRDF-UHFFFAOYSA-N
- Canonical SMILES
- C1CCc2[n+](CC1)c(cs2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H15BrNS/c15-12-7-5-11(6-8-12)13-10-17-14-4-2-1-3-9-16(13)14/h5-8,10H,1-4,9H2/q+1
- Stored Murcko scaffold
- s1cc(-c2ccccc2)[n+]3c1CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.626
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24829114
Mitochondrial Fusion
Dataset #19 · 24829114