Molecule card · MolClass #29336
49646134
49646134: 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
- 49646134Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29336
- InChIKey
- QRHRGVPXPOUGHZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1c(cccc1Cl)c3OC(Cc23)CBr
- Standard InChI
- InChI=1S/C13H11BrClNO/c1-7-10-5-8(6-14)17-13(10)9-3-2-4-11(15)12(9)16-7/h2-4,8H,5-6H2,1H3
- Stored Murcko scaffold
- n1cc2c(OCC2)c3ccccc13
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.
- 1683410#16499
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.963
- 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 · 49646134