Molecule card · MolClass #26524
26671240
26671240: 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
- 26671240Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26524
- InChIKey
- TYSKNNZBPDMYRS-FLIBITNWSA-N
- Canonical SMILES
- OC(=CC1=NCCOC1(=O))c2ccccc2
- Standard InChI
- InChI=1S/C12H11NO3/c14-11(9-4-2-1-3-5-9)8-10-12(15)16-7-6-13-10/h1-5,8,14H,6-7H2/b11-8-
- Stored Murcko scaffold
- N1=C([CH]OCC1)C=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
- 4
- 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
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.761
- 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 · 26671240