Molecule card · MolClass #25772
85302061
85302061: 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
- 85302061Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25772
- InChIKey
- AUOZSTYQILOQPO-FOEMKWDFSA-N
- Canonical SMILES
- CC45(C=CC(O)CC5(=CCC3C4(CCC2(C)(C3(CCC12(OCCO1))))))
- Standard InChI
- InChI=1S/C21H30O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3,5,8,15-18,22H,4,6-7,9-13H2,1-2H3/t15-,16?,17?,18?,19-,20-/m0/s1
- Stored Murcko scaffold
- O1CCOC12CCC3C4CC=C5CCC=CC5C4CCC32
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
- 3
- 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
- 38.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.261
- 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 · 85302061