Molecule card · MolClass #26211
24841419
24841419: 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
- 24841419Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26211
- InChIKey
- QURYMMSJKKNQFX-BBVRLYRLSA-N
- Canonical SMILES
- CC(O)CC1=CC(O)C(C)OC1(=O)
- Standard InChI
- InChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3/t5-,6+,8-/m0/s1
- Stored Murcko scaffold
- O1[CH]C=CCC1
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.
- 28921-94-0#6913
- 856223#44253
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.076
- 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 · 24841419