Molecule card · MolClass #25736
3717987
3717987: 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
- 3717987Antifungal Pump Inhibitors · compound_name3717987Mitochondrial Fusion · compound_name
- MolClass ID
- 25736
- InChIKey
- LISNZAYWGAKTPD-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C(F)(F)C46(OC2C5C1CC(C3C1C2C34)C56)
- Standard InChI
- InChI=1S/C13H13F2NO2/c14-13(15,11(16)17)12-8-3-1-2-4-5(3)9(12)7(4)10(18-12)6(2)8/h2-10H,1H2,(H2,16,17)
- Stored Murcko scaffold
- O1C2C3C4CC5C3C1C6C2C4C56
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.39
- 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 · 3717987
Mitochondrial Fusion
Dataset #19 · 3717987