Molecule card · MolClass #34233
49819174
49819174: 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
- 49819174Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34233
- InChIKey
- QFEMSYSDJIMCLE-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(c2cc(C(=O)NC1CCN(C)CC1)c3ccc(c(C)c3(n2))Cl)
- Standard InChI
- InChI=1S/C24H26ClN3O2/c1-15-20(25)9-8-17-19(24(29)26-16-10-12-28(2)13-11-16)14-21(27-23(15)17)18-6-4-5-7-22(18)30-3/h4-9,14,16H,10-13H2,1-3H3,(H,26,29)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]NC3CCNCC3)cc1-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.936 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.718
- 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 · 49819174