Molecule card · MolClass #34243
49816287
49816287: 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
- 49816287Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34243
- InChIKey
- KLLSTSWTJCEIKV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)OCC(=O)NC2CCCC2
- Standard InChI
- InChI=1S/C16H23NO2/c1-12(2)13-7-9-15(10-8-13)19-11-16(18)17-14-5-3-4-6-14/h7-10,12,14H,3-6,11H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NC2CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.773
- 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 · 49816287