Molecule card · MolClass #31567
49649014
49649014: 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
- 49649014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31567
- InChIKey
- ATYBYNDJBFVIJY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nccc(O)c2(Cc1c(cccc1Cl)Cl)
- Standard InChI
- InChI=1S/C13H11Cl2NO/c1-8-9(13(17)5-6-16-8)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1cccc(c1)Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.139 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 49649014