Molecule card · MolClass #33526
857690
857690: 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
- 857690Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33526
- InChIKey
- RZWAREWVIBHMHE-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)C=1C(=O)CCCC=1(NC(C)C(=O)O)
- Standard InChI
- InChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,14H,3-7H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- C1=CCCC[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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.979
- 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 · 857690