Molecule card · MolClass #26945
85200867
85200867: 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
- 85200867Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26945
- InChIKey
- SEEWCETYCHIPHH-GWJPWWOOSA-N
- Canonical SMILES
- COC1=CC(=O)C5(C=C1(OC))(OCC4Oc3c(ccc2OC(C)(C)C=Cc23)C(=O)C45)
- Standard InChI
- InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23-/m0/s1
- Stored Murcko scaffold
- O1c2ccc3[CH]C4C(Oc3c2C=CC1)COC54C=CC=C[CH]5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.201
- 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 · 85200867