Molecule card · MolClass #25973
14719265
14719265: 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
- 14719265Antifungal Pump Inhibitors · compound_name14719265Mitochondrial Fusion · compound_name
- MolClass ID
- 25973
- InChIKey
- MMVLZKQPEBYHMF-UHFFFAOYSA-N
- Canonical SMILES
- COc2nn(CC(=O)N1N=C(C)CC1(O)(C(F)F))cc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H13F2N5O5/c1-6-3-11(20,10(12)13)17(14-6)8(19)5-16-4-7(18(21)22)9(15-16)23-2/h4,10,20H,3,5H2,1-2H3
- Stored Murcko scaffold
- n1cccn1C[CH]N2N=CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.571
- 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 · 14719265
Mitochondrial Fusion
Dataset #19 · 14719265