Molecule card · MolClass #28903
22412552
22412552: 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
- 22412552Antifungal Pump Inhibitors · compound_name22412552Mitochondrial Fusion · compound_name
- MolClass ID
- 28903
- InChIKey
- LVUDIWHCHFHYEK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)CSc5ccc(cc5(C4(OC3CN2CCC3(CC2))))Br
- Standard InChI
- InChI=1S/C21H22BrNOS/c22-16-5-6-20-18(11-16)21(17-4-2-1-3-15(17)13-25-20)24-19-12-23-9-7-14(19)8-10-23/h1-6,11,14,19,21H,7-10,12-13H2
- Stored Murcko scaffold
- O(C1c2ccccc2SCc3ccccc31)C4CN5CCC4CC5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.686
- 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 · 22412552
Mitochondrial Fusion
Dataset #19 · 22412552