Molecule card · MolClass #26627
46501202
46501202: 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
- 46501202Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26627
- InChIKey
- YNHZDINWEJCMRF-UHFFFAOYSA-N
- Canonical SMILES
- CC2Oc1cc3Oc4c(O)c5OC(C)(C)C=Cc5(cc4(C(=O)c3(c(O)c1C2(C)(C))))
- Standard InChI
- InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3
- Stored Murcko scaffold
- O1c2cc3OCC=Cc3cc2[CH]c4cc5c(OCC5)cc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.511
- 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 · 46501202