Molecule card · MolClass #31392
859904
859904: 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
- 859904Antifungal Pump Inhibitors · compound_name859904Mitochondrial Fusion · compound_name
- MolClass ID
- 31392
- InChIKey
- PLNFZVGJBMUUJA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=2C=C(C(=O)N(CCN1CCOCC1)C=2)Br
- Standard InChI
- InChI=1S/C13H17BrN2O4/c1-19-13(18)10-8-11(14)12(17)16(9-10)3-2-15-4-6-20-7-5-15/h8-9H,2-7H2,1H3
- Stored Murcko scaffold
- O1CCN(CC1)CCN2C=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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.089
- 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 · 859904
Mitochondrial Fusion
Dataset #19 · 859904