Molecule card · MolClass #26140
51087908
51087908: 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
- 51087908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26140
- InChIKey
- YEIMOKSESNSWIA-NTMALXAHSA-O
- Canonical SMILES
- Oc2ccc[n+](C=Cc1ccccc1)c2
- Standard InChI
- InChI=1S/C13H11NO/c15-13-7-4-9-14(11-13)10-8-12-5-2-1-3-6-12/h1-11H/p+1/b10-8-
- Stored Murcko scaffold
- c1ccc(cc1)C=C[n+]2ccccc2
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.
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
- 24.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.991
- 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 · 51087908