Molecule card · MolClass #30232
85270164
85270164: 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
- 85270164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30232
- InChIKey
- ZOUMRSATBFNCJM-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC2CC(C)(CN2(C(=O)COC(=O)c1ccc(O)cc1(O)))C3)
- Standard InChI
- InChI=1S/C19H25NO5/c1-18(2)7-12-8-19(3,10-18)11-20(12)16(23)9-25-17(24)14-5-4-13(21)6-15(14)22/h4-6,12,21-22H,7-11H2,1-3H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]N2CC3CCCC2C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.679
- 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 · 85270164