Molecule card · MolClass #34443
49826490
49826490: 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
- 49826490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34443
- InChIKey
- IUEHFRBSHWMOBQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3ccccc3(NC(=O)C1CC(=O)N(C1)C2CCCCC2)
- Standard InChI
- InChI=1S/C20H26N2O4/c1-2-26-20(25)16-10-6-7-11-17(16)21-19(24)14-12-18(23)22(13-14)15-8-4-3-5-9-15/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3,(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2C[CH]N(C2)C3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.854
- 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 · 49826490