Molecule card · MolClass #27948
4241266
4241266: 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
- 4241266Antifungal Pump Inhibitors · compound_name4241266Mitochondrial Fusion · compound_name
- MolClass ID
- 27948
- InChIKey
- FMPIJHWDYDDVOJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1cc(ccc1C2(N3CCNCC3)C(F)(F)F)Cl
- Standard InChI
- InChI=1S/C13H13ClF3N3O/c14-8-1-2-9-10(7-8)19-11(21)12(9,13(15,16)17)20-5-3-18-4-6-20/h1-2,7,18H,3-6H2,(H,19,21)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2N3CCNCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.71 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.896
- 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 · 4241266
Mitochondrial Fusion
Dataset #19 · 4241266