Molecule card · MolClass #31646
26727041
26727041: 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
- 26727041Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31646
- InChIKey
- AETOXRUEEAPJQX-KCRGJLTBSA-N
- Canonical SMILES
- COC(O)=C(C=Nc1ccc(nc1)Oc2ccc(F)cc2(F))NC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C22H17F2N3O4/c1-30-22(29)18(27-21(28)14-5-3-2-4-6-14)13-25-16-8-10-20(26-12-16)31-19-9-7-15(23)11-17(19)24/h2-13,29H,1H3,(H,27,28)/b22-18-,25-13+
- Stored Murcko scaffold
- N(=C[CH]N[CH]c1ccccc1)c2cnc(Oc3ccccc3)cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.596
- 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 · 26727041