Molecule card · MolClass #27419
47196046
47196046: 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
- 47196046Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27419
- InChIKey
- MPRKOTAWRBGXBQ-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccccc1)c2ccc[n+]([O-])c2
- Standard InChI
- InChI=1S/C12H11NO2/c14-12(10-5-2-1-3-6-10)11-7-4-8-13(15)9-11/h1-9,12,14H
- Stored Murcko scaffold
- c1ccc(cc1)Cc2ccc[nH+]c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.099
- 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 · 47196046