Molecule card · MolClass #29917
85198167
85198167: 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
- 85198167Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29917
- InChIKey
- NQOIGVYYRAYCHD-UHFFFAOYSA-N
- Canonical SMILES
- OCCCC2=Cc1ccc(cc1C(=O)O2)Br
- Standard InChI
- InChI=1S/C12H11BrO3/c13-9-4-3-8-6-10(2-1-5-14)16-12(15)11(8)7-9/h3-4,6-7,14H,1-2,5H2
- Stored Murcko scaffold
- O1C=Cc2ccccc2[CH]1
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.
- LOPAC 00853#393
- 4245904#32217
- 85146769#32361
- 22413544#46170
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.118 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.599
- 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 · 85198167