Molecule card · MolClass #32882
22412353
22412353: 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
- 22412353Antifungal Pump Inhibitors · compound_name22412353Mitochondrial Fusion · compound_name
- MolClass ID
- 32882
- InChIKey
- GSWYFUKPHNNXJT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(nnn1c2ccccc2)c4nnc(n4(c3ccccc3Br))SCC(=O)O
- Standard InChI
- InChI=1S/C19H15BrN6O2S/c1-12-17(21-24-26(12)13-7-3-2-4-8-13)18-22-23-19(29-11-16(27)28)25(18)15-10-6-5-9-14(15)20/h2-10H,11H2,1H3,(H,27,28)
- Stored Murcko scaffold
- n1nc(-c2nnn(c2)-c3ccccc3)n(c1)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.292
- 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 · 22412353
Mitochondrial Fusion
Dataset #19 · 22412353