Molecule card · MolClass #34119
85269497
85269497: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 85269497Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34119
- InChIKey
- PXVBSXMHHOOXJW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)C3=NN(Cc1ccccc1)C(=O)c2ccccc23)Nc4ccc(F)c(F)c4(F)
- Standard InChI
- InChI=1S/C24H17F3N4O3/c25-17-10-11-18(21(27)20(17)26)29-19(32)12-28-23(33)22-15-8-4-5-9-16(15)24(34)31(30-22)13-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,28,33)(H,29,32)
- Stored Murcko scaffold
- N1=C([CH]NC[CH]Nc2ccccc2)c3ccccc3[CH]N1Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.12
- 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 · 85269497