Molecule card · MolClass #29103
4242944
4242944: 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
- 4242944Antifungal Pump Inhibitors · compound_name4242944Mitochondrial Fusion · compound_name
- MolClass ID
- 29103
- InChIKey
- MLRBBGFHILYDBK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(Br)s1)n2cccn2
- Standard InChI
- InChI=1S/C7H5BrN2O2S2/c8-6-2-3-7(13-6)14(11,12)10-5-1-4-9-10/h1-5H
- Stored Murcko scaffold
- n1cccn1Sc2sccc2
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
- 3
- 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
- 88.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.129
- 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 · 4242944
Mitochondrial Fusion
Dataset #19 · 4242944