Molecule card · MolClass #32700
26730062
26730062: 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
- 26730062Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32700
- InChIKey
- NLDSKMSIFYDRJM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC=1C(=O)C(=O)C=1N2CCOCC2
- Standard InChI
- InChI=1S/C11H15NO4/c1-7(2)16-11-8(9(13)10(11)14)12-3-5-15-6-4-12/h7H,3-6H2,1-2H3
- Stored Murcko scaffold
- O1CCN(C2=C[CH][CH]2)CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.877
- 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 · 26730062