Molecule card · MolClass #29504
24822185
24822185: 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
- 24822185Antifungal Pump Inhibitors · compound_name24822185Mitochondrial Fusion · compound_name
- MolClass ID
- 29504
- InChIKey
- AGANRNMZWOEHGK-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c2ncc(cc2(Oc1cccnc1))C(F)(F)F
- Standard InChI
- InChI=1S/C12H8F3N3O2/c13-12(14,15)7-4-9(10(11(16)19)18-5-7)20-8-2-1-3-17-6-8/h1-6H,(H2,16,19)
- Stored Murcko scaffold
- n1cccc(Oc2cnccc2)c1
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
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.9
- 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 · 24822185
Mitochondrial Fusion
Dataset #19 · 24822185