Molecule card · MolClass #33755
22414457
22414457: 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
- 22414457Antifungal Pump Inhibitors · compound_name22414457Mitochondrial Fusion · compound_name
- MolClass ID
- 33755
- InChIKey
- FMQRROCSIVEZJL-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=CN(Cc1ccc(F)cc1)c3ccnc(c23)C(F)(F)F
- Standard InChI
- InChI=1S/C16H10F4N2O/c17-11-3-1-10(2-4-11)9-22-8-6-13(23)14-12(22)5-7-21-15(14)16(18,19)20/h1-8H,9H2
- Stored Murcko scaffold
- n1ccc2c(c1)[CH]C=CN2Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.726
- 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 · 22414457
Mitochondrial Fusion
Dataset #19 · 22414457