Molecule card · MolClass #34241
49816581
49816581: 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
- 49816581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34241
- InChIKey
- CNFKCFNLMDKGLH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)c2ccccc2)NNC(=O)Nc3ccc(F)cc3(F)
- Standard InChI
- InChI=1S/C21H17F2N3O3/c22-16-8-11-19(18(23)12-16)24-21(28)26-25-20(27)13-29-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-12H,13H2,(H,25,27)(H2,24,26,28)
- Stored Murcko scaffold
- O(c1ccc(cc1)-c2ccccc2)C[CH]NN[CH]Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.455
- 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 · 49816581