Molecule card · MolClass #32067
85269211
85269211: 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
- 85269211Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32067
- InChIKey
- HORYRANMVILMAN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc2cc(cc1COCOc12)Cl)c3cccnc3Cl
- Standard InChI
- InChI=1S/C15H11Cl2NO4/c16-11-4-9-6-20-8-22-13(9)10(5-11)7-21-15(19)12-2-1-3-18-14(12)17/h1-5H,6-8H2
- Stored Murcko scaffold
- n1cccc(c1)[CH]OCc2cccc3c2OCOC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 85269211