Molecule card · MolClass #28592
4254446
4254446: 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
- 4254446Antifungal Pump Inhibitors · compound_name4254446Mitochondrial Fusion · compound_name
- MolClass ID
- 28592
- InChIKey
- STYMQMTVIQOGDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N=C(N=C2C=CC=CN12)C(F)(F)F
- Standard InChI
- InChI=1S/C8H4F3N3O/c9-8(10,11)6-12-5-3-1-2-4-14(5)7(15)13-6/h1-4H
- Stored Murcko scaffold
- N1=CN=C2C=CC=CN2[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.132 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.488
- 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 · 4254446
Mitochondrial Fusion
Dataset #19 · 4254446