Molecule card · MolClass #35281
14733313
14733313: 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
- 14733313Antifungal Pump Inhibitors · compound_name14733313Mitochondrial Fusion · compound_name
- MolClass ID
- 35281
- InChIKey
- SFBSUQMLKNYIBV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCN(CC1)c2ncc(cc2Cl)C(F)(F)F)N3CCN(CC3)c4ncc(cc4Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C22H22Cl2F6N6O/c23-16-9-14(21(25,26)27)11-31-19(16)35-3-1-33(2-4-35)13-18(37)34-5-7-36(8-6-34)20-17(24)10-15(12-32-20)22(28,29)30/h9-12H,1-8,13H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]CN3CCN(c4ncccc4)CC3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 571.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.285
- 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 · 14733313
Mitochondrial Fusion
Dataset #19 · 14733313