Molecule card · MolClass #28715
26665186
26665186: 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
- 26665186Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28715
- InChIKey
- VUFLUHDSNKDKFO-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)c3cc1nc(oc1c(c3(O2))Br)c4cccnc4
- Standard InChI
- InChI=1S/C16H9BrN2O3/c1-8-5-12(20)10-6-11-15(13(17)14(10)21-8)22-16(19-11)9-3-2-4-18-7-9/h2-7H,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3cc4[CH]C=COc4cc3o2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.158 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 · 26665186