Molecule card · MolClass #32973
24828517
24828517: 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
- 24828517Antifungal Pump Inhibitors · compound_name24828517Mitochondrial Fusion · compound_name
- MolClass ID
- 32973
- InChIKey
- IBYHEMQITKVYNX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(Oc2ccccc12)c3ccccc3(OC(F)F)
- Standard InChI
- InChI=1S/C15H11F2NO3/c16-15(17)21-12-8-4-2-6-10(12)14-18-13(19)9-5-1-3-7-11(9)20-14/h1-8,14-15H,(H,18,19)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC1c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.711
- 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 · 24828517
Mitochondrial Fusion
Dataset #19 · 24828517