Molecule card · MolClass #29067
26666378
26666378: 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
- 26666378Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29067
- InChIKey
- KZALOBXNUSOFOH-UHFFFAOYSA-N
- Canonical SMILES
- COP(=O)(C#Cc1ccccc1)C(O)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3
- Stored Murcko scaffold
- C(#Cc1ccccc1)PCc2ccccc2
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
- 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
- 56.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.854
- 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 · 26666378