Molecule card · MolClass #26172
24811182
24811182: 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
- 24811182Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26172
- InChIKey
- GLKFAFYBWSHMKF-UHFFFAOYSA-N
- Canonical SMILES
- CC[n+]1oc(cc1(C))c2ccccc2
- Standard InChI
- InChI=1S/C12H14NO/c1-3-13-10(2)9-12(14-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/q+1
- Stored Murcko scaffold
- o1[nH+]ccc1-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
- 17.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 24811182