Molecule card · MolClass #28987
4265875
4265875: 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
- 4265875Antifungal Pump Inhibitors · compound_name4265875Mitochondrial Fusion · compound_name
- MolClass ID
- 28987
- InChIKey
- RJBIHNPBYLOCRK-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc2ccc1ccccc1c2Br)Cn3ccnc3
- Standard InChI
- InChI=1S/C16H15BrN2O2/c17-16-14-4-2-1-3-12(14)5-6-15(16)21-10-13(20)9-19-8-7-18-11-19/h1-8,11,13,20H,9-10H2
- Stored Murcko scaffold
- n1ccn(c1)CCCOc2ccc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.385
- 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 · 4265875
Mitochondrial Fusion
Dataset #19 · 4265875