Molecule card · MolClass #26540
85146037
85146037: 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
- 85146037Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26540
- InChIKey
- ZKEMVUBEPDXJPL-IZZBFERCSA-N
- Canonical SMILES
- CC4(C)(CCCC2(C)(C4(CCC1(C)(Oc3ccc(O)cc3(CC12)))))
- Standard InChI
- InChI=1S/C21H30O2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(22)6-7-16(14)23-21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2CC3C1CCC4CCCCC43
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.03
- 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 · 85146037