Molecule card · MolClass #27165
47199940
47199940: 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
- 47199940Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27165
- InChIKey
- YKDCEDSHOJCCFF-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C23(OCCCO2))Cl
- Standard InChI
- InChI=1S/C11H10ClNO3/c12-7-2-3-9-8(6-7)11(10(14)13-9)15-4-1-5-16-11/h2-3,6H,1,4-5H2,(H,13,14)
- Stored Murcko scaffold
- O1CCCOC12[CH]Nc3ccccc32
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
- 4
- 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
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.655 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.119
- 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 · 47199940