Molecule card · MolClass #26103
49671905
49671905: 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
- 49671905Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26103
- InChIKey
- SLUQJZCMAPASFJ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2cncc(C#Cc1ccccc1)c2
- Standard InChI
- InChI=1S/C14H8N2/c15-9-14-8-13(10-16-11-14)7-6-12-4-2-1-3-5-12/h1-5,8,10-11H
- 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.
- 51087939#30943
- OC(=O)c1cncc(c1)C#Cc1ccccc1#154617
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 36.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.093
- 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 · 49671905