Molecule card · MolClass #27273
26659544
26659544: 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
- 26659544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27273
- InChIKey
- PNHMURDKOHJIEJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CSc5nc3c(c2CCCCc2s3)c4OC(C[n+]45)CBr
- Standard InChI
- InChI=1S/C20H20BrN2OS2/c21-10-14-11-23-19(24-14)17-15-8-4-5-9-16(15)26-18(17)22-20(23)25-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/q+1
- Stored Murcko scaffold
- n1c2sc3c(c2c4OCC[n+]4c1SCc5ccccc5)CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.518
- 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 · 26659544