Molecule card · MolClass #34457
49823934
49823934: 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
- 49823934Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34457
- InChIKey
- SISYZDHIYNAYIQ-DANHRZQXSA-N
- Canonical SMILES
- COc3ccc(C=NNC(=O)c1ccccc1(OC))cc3(COc2c(F)c(F)c(F)c(F)c2(F))
- Standard InChI
- InChI=1S/C23H17F5N2O4/c1-32-15-8-7-12(10-29-30-23(31)14-5-3-4-6-16(14)33-2)9-13(15)11-34-22-20(27)18(25)17(24)19(26)21(22)28/h3-10H,11H2,1-2H3,(H,30,31)/b29-10-
- Stored Murcko scaffold
- N(=Cc1cccc(c1)COc2ccccc2)N[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.254
- 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 · 49823934