Molecule card · MolClass #34231
49819984
49819984: 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
- 49819984Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34231
- InChIKey
- WAHATGAQMHZZSC-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCC#N)C(=O)COC(=O)c2ccc3C(=O)N(C1CCCCC1)C(=O)c3(c2)
- Standard InChI
- InChI=1S/C21H23N3O5/c1-23(11-5-10-22)18(25)13-29-21(28)14-8-9-16-17(12-14)20(27)24(19(16)26)15-6-3-2-4-7-15/h8-9,12,15H,2-7,11,13H2,1H3
- Stored Murcko scaffold
- c1ccc2cn(cc2c1)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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.863
- 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 · 49819984