Molecule card · MolClass #34023
26657971
26657971: 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
- 26657971Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34023
- InChIKey
- PKZLCDIEFSFXDK-UHFFFAOYSA-N
- Canonical SMILES
- COC3CC(OC(C)C3(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O)))OC8CCC7(C)(C(CCC5C7(CCC6(C)(C(C=4COC(=O)C=4)C(CC56(O))OC(C)=O)))C8)
- Standard InChI
- InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6-11,13-18H2,1-5H3
- Stored Murcko scaffold
- O1[CH]C=C(C1)C2CCC3C2CCC4C5CCC(OC6OCC(OC7OC(COC8OCCCC8)CCC7)CC6)CC5CCC34
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
- 19
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 279.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 901.001 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.036
- 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 · 26657971