Molecule card · MolClass #26011
57264378
57264378: 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
- 57264378Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26011
- InChIKey
- LAINPTZBIXYTIZ-UHFFFAOYSA-L
- Canonical SMILES
- O=C([O-])c1ccccc1C3=C4C=C(C(=O)C(=C4(Oc2c3(cc(c([O-])c2I)I)))I)I
- Standard InChI
- InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccccc3)=c4ccccc14
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 833.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.84
- 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 · 57264378