Molecule card · MolClass #33579
22412104
22412104: 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
- 22412104Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33579
- InChIKey
- DJRBRMNAFMTJIK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1C=C(C=CC1(=O))Cl)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C13H9Cl2NO2/c14-10-3-1-9(2-4-10)12(17)8-16-7-11(15)5-6-13(16)18/h1-7H,8H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CN2C=CC=C[CH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.122 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.589
- 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 · 22412104