Molecule card · MolClass #27504
17410935
17410935: 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
- 17410935Antifungal Pump Inhibitors · compound_name17410935Mitochondrial Fusion · compound_name
- MolClass ID
- 27504
- InChIKey
- PONYFELAULUFRV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cccn1c2(nnc1C(F)(F)F))C3CC3
- Standard InChI
- InChI=1S/C11H9F3N4O/c12-11(13,14)10-17-16-8-7(2-1-5-18(8)10)15-9(19)6-3-4-6/h1-2,5-6H,3-4H2,(H,15,19)
- Stored Murcko scaffold
- n1nc2c(cccn2c1)N[CH]C3CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.17
- 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 · 17410935
Mitochondrial Fusion
Dataset #19 · 17410935