Molecule card · MolClass #32775
17512029
17512029: 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
- 17512029Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32775
- InChIKey
- GKRCTNRJSDOOJR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc(c(C#N)c1CCCCc12)Cl
- Standard InChI
- InChI=1S/C13H15ClN2/c1-8(2)12-10-6-4-3-5-9(10)11(7-15)13(14)16-12/h8H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1ccc2c(c1)CCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.725 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.316
- 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 · 17512029