Molecule card · MolClass #26485
56314668
56314668: 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
- 56314668Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26485
- InChIKey
- URVFXLGNJAMGFU-HSTHLEMDSA-N
- Canonical SMILES
- CC1(CCC(CO)=CCO)(C(CO)CCC23(COC(=O)C3(=CCCC12)))
- Standard InChI
- InChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1
- Stored Murcko scaffold
- O1[CH]C2=CCCC3CCCCC23C1
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.226
- 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 · 56314668