Molecule card · MolClass #27358
87340759
87340759: 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
- 87340759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27358
- InChIKey
- LWTUBVDEUHBLOH-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC(=O)OC(CCC(C)O)=C1(C)
- Standard InChI
- InChI=1S/C11H16O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h6-7,12H,4-5H2,1-3H3
- Stored Murcko scaffold
- O1C=CC=C[CH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.014
- 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 · 87340759