Molecule card · MolClass #28337
89854500
89854500: 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
- 89854500Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28337
- InChIKey
- JSDVOGKKRRBQQG-GFHXCNCHSA-N
- Canonical SMILES
- O=C(O)C(CCC[N+]([O-])=Cc1ccccc1)NC(=O)OCc2ccccc2
- Standard InChI
- InChI=1S/C20H22N2O5/c23-19(24)18(21-20(25)27-15-17-10-5-2-6-11-17)12-7-13-22(26)14-16-8-3-1-4-9-16/h1-6,8-11,14,18H,7,12-13,15H2,(H,21,25)(H,23,24)/b22-14-/t18-/m0/s1
- Stored Murcko scaffold
- O([CH]NCCCC[NH+]=Cc1ccccc1)Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.574
- 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 · 89854500