Molecule card · MolClass #28608
24834794
24834794: 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
- 24834794Antifungal Pump Inhibitors · compound_name24834794Mitochondrial Fusion · compound_name
- MolClass ID
- 28608
- InChIKey
- XSNBUBULHHFXMW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=1C(C)NC(=O)NC=1(CBr)
- Standard InChI
- InChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14)
- Stored Murcko scaffold
- C1=CCN[CH]N1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.115 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.757
- 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 · 24834794
Mitochondrial Fusion
Dataset #19 · 24834794