Molecule card · MolClass #26198
85149082
85149082: 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
- 85149082Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26198
- InChIKey
- DXUSNRCTWFHYFS-LEWJYISDSA-N
- Canonical SMILES
- COc3ccc2CCC14(C(OC)=C(OC)C(=O)CC4(CCN1(C))(c2c3(OC)))
- Standard InChI
- InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC34C=C[CH]CC24CCN3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.299
- 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 · 85149082