Molecule card · MolClass #34030
4248677
4248677: 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
- 4248677Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34030
- InChIKey
- HZGRWKMIDXQSEY-MKMNVTDBSA-N
- Canonical SMILES
- CC(C)CC(N=CC=1C(=O)OC(C)(C)OC=1(O))C(=O)O
- Standard InChI
- InChI=1S/C13H19NO6/c1-7(2)5-9(10(15)16)14-6-8-11(17)19-13(3,4)20-12(8)18/h6-7,9,17H,5H2,1-4H3,(H,15,16)/b14-6+
- Stored Murcko scaffold
- O1[CH]C=COC1
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
- 7
- 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
- 105.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.168
- 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 · 4248677