Molecule card · MolClass #31022
24839970
24839970: 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
- 24839970Antifungal Pump Inhibitors · compound_name3713031Mitochondrial Fusion · compound_name
- MolClass ID
- 31022
- InChIKey
- PXUVSTZNUGUXBX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COn2nnc1ccc(cc12)C(F)(F)F)Nc3nnc(o3)c4ccccc4
- Standard InChI
- InChI=1S/C17H11F3N6O3/c18-17(19,20)11-6-7-12-13(8-11)26(25-22-12)28-9-14(27)21-16-24-23-15(29-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,24,27)
- Stored Murcko scaffold
- n1nc(oc1N[CH]COn2nnc3ccccc32)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.134
- 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 · 24839970
Mitochondrial Fusion
Dataset #19 · 3713031