Molecule card · MolClass #30141
49825142
49825142: 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
- 49825142Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30141
- InChIKey
- AYDCLJGZANSJCO-UHFFFAOYSA-N
- Canonical SMILES
- CSCCC(NC(=O)C1CCCC1)c3nnc2ccccn23
- Standard InChI
- InChI=1S/C16H22N4OS/c1-22-11-9-13(17-16(21)12-6-2-3-7-12)15-19-18-14-8-4-5-10-20(14)15/h4-5,8,10,12-13H,2-3,6-7,9,11H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1nc(n2ccccc12)CN[CH]C3CCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.024
- 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 · 49825142