Molecule card · MolClass #26391
4244978
4244978: 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
- 4244978Antifungal Pump Inhibitors · compound_name4244978Mitochondrial Fusion · compound_name
- MolClass ID
- 26391
- InChIKey
- SBNJLCBBGREMIN-DTQAZKPQSA-N
- Canonical SMILES
- CC(=O)CC2OC(O)=C(C2(=NCc1ccccc1))Br
- Standard InChI
- InChI=1S/C14H14BrNO3/c1-9(17)7-11-13(12(15)14(18)19-11)16-8-10-5-3-2-4-6-10/h2-6,11,18H,7-8H2,1H3/b16-13+
- Stored Murcko scaffold
- N(=C1C=COC1)Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.239
- 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 · 4244978
Mitochondrial Fusion
Dataset #19 · 4244978