Molecule card · MolClass #26595
49677709
49677709: 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
- 49677709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26595
- InChIKey
- MEOPKNOHIKFEFO-JYRVWZFOSA-N
- Canonical SMILES
- [O-][N+](=Cc1ccco1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C11H8ClNO2/c12-9-3-5-10(6-4-9)13(14)8-11-2-1-7-15-11/h1-8H/b13-8-
- Stored Murcko scaffold
- o1cccc1C=[NH+]c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.64 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.212
- 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 · 49677709