Molecule card · MolClass #32795
17432161
17432161: 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
- 17432161Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32795
- InChIKey
- YBWURWAAOLVOMX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC(=C1)NCc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C13H14ClNO/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(16)8-12/h4-8,15H,1-3,9H2
- Stored Murcko scaffold
- c1ccc(cc1)CNC2=C[CH]CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.71 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.565
- 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 · 17432161