Molecule card · MolClass #28981
24792818
24792818: 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
- 24792818Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28981
- InChIKey
- BZDIQBHWAGKIDI-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ccc3OC1(CCCC1)Oc3(c2)
- Standard InChI
- InChI=1S/C11H13NO2/c12-8-3-4-9-10(7-8)14-11(13-9)5-1-2-6-11/h3-4,7H,1-2,5-6,12H2
- Stored Murcko scaffold
- O1c2ccccc2OC13CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 24792818