Molecule card · MolClass #32202
858639
858639: 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
- 858639Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32202
- InChIKey
- GWHQYOJSBYMNPX-CZUORRHYSA-N
- Canonical SMILES
- Cc2c(c1ccccc1n2(C))C3C(CC#N)C3(C)(C)
- Standard InChI
- InChI=1S/C17H20N2/c1-11-15(16-13(9-10-18)17(16,2)3)12-7-5-6-8-14(12)19(11)4/h5-8,13,16H,9H2,1-4H3/t13-,16-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]cc2C3CC3
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
- 1
- 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
- 28.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.952
- 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 · 858639