Molecule card · MolClass #31649
85149080
85149080: 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
- 85149080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31649
- InChIKey
- BDCDNTVZSILEOY-MRTZERJCSA-N
- Canonical SMILES
- OCC4OC(OC=2C(=O)c3c(O)cc(O)cc3(OC=2(c1ccc(O)c(O)c1)))C(O)C4(O)
- Standard InChI
- InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15?,17?,20+/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(OC3OCCC3)=C1c4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 186.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.025
- 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 · 85149080