Molecule card · MolClass #32260
22405368
22405368: 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
- 22405368Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32260
- InChIKey
- SEHRTEIVGAEIEV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2CC1(CC1)N(N=2)C(=O)c3ccco3
- Standard InChI
- InChI=1S/C13H14N2O4/c1-2-18-12(17)9-8-13(5-6-13)15(14-9)11(16)10-4-3-7-19-10/h3-4,7H,2,5-6,8H2,1H3
- Stored Murcko scaffold
- N1=CCC2(N1[CH]c3occc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.345
- 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 · 22405368