Molecule card · MolClass #33891
14734799
14734799: 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
- 14734799Antifungal Pump Inhibitors · compound_name14734799Mitochondrial Fusion · compound_name
- MolClass ID
- 33891
- InChIKey
- FWZVJGFCJLYIQD-UHFFFAOYSA-N
- Canonical SMILES
- OC(CN3c1ccccc1N2CCCN=C23)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C18H18BrN3O/c19-14-8-6-13(7-9-14)17(23)12-22-16-5-2-1-4-15(16)21-11-3-10-20-18(21)22/h1-2,4-9,17,23H,3,10-12H2
- Stored Murcko scaffold
- N1=C2N(c3ccccc3N2CCC1)CCc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.608
- 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 · 14734799
Mitochondrial Fusion
Dataset #19 · 14734799