Molecule card · MolClass #26479
22411602
22411602: 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
- 22411602Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26479
- InChIKey
- QHEAMMAWYIVSEH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(=O)C(=O)NC(=C2Cl)Cl
- Standard InChI
- InChI=1S/C11H8Cl2N2O2/c1-6-2-4-7(5-3-6)15-9(13)8(12)14-10(16)11(15)17/h2-5H,1H3,(H,14,16)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CN[CH][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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.1 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.796
- 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 · 22411602