Molecule card · MolClass #31376
49649709
49649709: 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
- 49649709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31376
- InChIKey
- MOFWDOZFQYHTTJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(oc3ccc1OC(C)(C)CC(O)c1c23)C(=O)O
- Standard InChI
- InChI=1S/C15H16O5/c1-7-11-9(19-13(7)14(17)18)4-5-10-12(11)8(16)6-15(2,3)20-10/h4-5,8,16H,6H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- o1ccc2c1ccc3OCCCc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.106
- 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 · 49649709