Molecule card · MolClass #30943
51087939
51087939: 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
- 51087939Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30943
- InChIKey
- CJCHMDREYATWLL-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)C#Cc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C13H8ClN/c14-13-7-5-11(6-8-13)3-4-12-2-1-9-15-10-12/h1-2,5-10H
- Stored Murcko scaffold
- C(#Cc1ccccc1)c2cnccc2
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.
- 49671905#26103
- OC(=O)c1cncc(c1)C#Cc1ccccc1#154617
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.992
- 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 · 51087939