Molecule card · MolClass #33221
74373466
74373466: 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
- 74373466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33221
- InChIKey
- MRPRNABWGMLEPN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNc2c(nc1ccc(cn12)Cl)c3cccc(c3)SC(C)CC
- Standard InChI
- InChI=1S/C21H26ClN3S/c1-4-6-12-23-21-20(24-19-11-10-17(22)14-25(19)21)16-8-7-9-18(13-16)26-15(3)5-2/h7-11,13-15,23H,4-6,12H2,1-3H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.971 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.702
- 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 · 74373466