Molecule card · MolClass #33055
26662091
26662091: 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
- 26662091Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33055
- InChIKey
- ACXBEPYLGCXLKV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cc(ccn1)Cl)C2(CC2(Cl)Cl)(c3ccccc3)
- Standard InChI
- InChI=1S/C15H11Cl3N2O/c16-11-6-7-19-12(8-11)20-13(21)14(9-15(14,17)18)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20,21)
- Stored Murcko scaffold
- n1ccccc1N[CH]C2(c3ccccc3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.62 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.284
- 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 · 26662091