Molecule card · MolClass #34168
57261446
57261446: 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
- 57261446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34168
- InChIKey
- YKGHLQCWXWYYGF-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ccc(NC(=O)c1ccc(cc1)Cl)n2
- Standard InChI
- InChI=1S/C11H10ClN3O/c1-15-7-6-10(14-15)13-11(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,16)
- Stored Murcko scaffold
- n1[nH]ccc1N[CH]c2ccccc2
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.
- 57261459#34169
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.67 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.515
- 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 · 57261446