Molecule card · MolClass #34859
22408751
22408751: 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
- 22408751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34859
- InChIKey
- CLDRRCVYIHWHOC-PFONDFGASA-N
- Canonical SMILES
- O=C(C=Cc2ccccc2(OC(=O)c1ccccc1))c3cc4ccccc4(o3)
- Standard InChI
- InChI=1S/C24H16O4/c25-20(23-16-19-11-5-7-13-22(19)27-23)15-14-17-8-4-6-12-21(17)28-24(26)18-9-2-1-3-10-18/h1-16H/b15-14-
- Stored Murcko scaffold
- O([CH]c1ccccc1)c2ccccc2C=C[CH]c3oc4ccccc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.406
- 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 · 22408751