Molecule card · MolClass #28818
26727545
26727545: 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
- 26727545Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28818
- InChIKey
- XDOQHZIZMAAEPH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(C)cc(C)c2C(=O)C(C)(C)Cc12
- Standard InChI
- InChI=1S/C15H18O3/c1-8-6-9(2)12(14(17)18-5)10-7-15(3,4)13(16)11(8)10/h6H,7H2,1-5H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.879
- 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 · 26727545