Molecule card · MolClass #33825
46500350
46500350: 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
- 46500350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33825
- InChIKey
- RNOJGTHBMJBOSP-QGZVFWFLSA-N
- Canonical SMILES
- CC2(Cc1cc(OCC(=O)O)c(c(c1C2(=O))Cl)Cl)(C3CCCC3)
- Standard InChI
- InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C(C2)C3CCCC3
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.
- LOPAC 00184#408
- LOPAC 00200#611
- 10386195#9507
- 656717#9606
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.485
- 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 · 46500350