Molecule card · MolClass #30263
49667022
49667022: 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
- 49667022Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30263
- InChIKey
- XYWYWFCGRDAPEG-VUNQQRPYSA-N
- Canonical SMILES
- OC4COC(Oc1ccc3c(c1)OC(=O)c2ccccc23)C(O)C4(O)
- Standard InChI
- InChI=1S/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15+,16-,18+/m1/s1
- Stored Murcko scaffold
- O1[CH]c2ccccc2-c3ccc(OC4OCCCC4)cc13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.973
- 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 · 49667022