Molecule card · MolClass #31585
860794
860794: 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
- 860794Antifungal Pump Inhibitors · compound_name860794Mitochondrial Fusion · compound_name
- MolClass ID
- 31585
- InChIKey
- UFCDIXRCVJLNQM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1C=C(C(=O)N(C=1)c2nccs2)Br
- Standard InChI
- InChI=1S/C10H7BrN2O3S/c1-16-9(15)6-4-7(11)8(14)13(5-6)10-12-2-3-17-10/h2-5H,1H3
- Stored Murcko scaffold
- n1ccsc1N2C=CC=C[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.774
- 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 · 860794
Mitochondrial Fusion
Dataset #19 · 860794