Molecule card · MolClass #29983
26728616
26728616: 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
- 26728616Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29983
- InChIKey
- QYYYBVBBCSVOOM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C=1C=C(OC(=O)C=1Cl)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H10Cl3NO2/c1-17(2)10-6-11(19-13(18)12(10)16)8-4-3-7(14)5-9(8)15/h3-6H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=CC=C1c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.726
- 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 · 26728616