Molecule card · MolClass #33396
17508932
17508932: 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
- 17508932Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33396
- InChIKey
- HQPLYJAGWCGFDV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(c(O)c1C(C(C#N)C#N)c2ccc(cc2)Br)c4ncc(c3ccccc3)s4
- Standard InChI
- InChI=1S/C23H16BrN5OS/c1-14-20(21(17(11-25)12-26)16-7-9-18(24)10-8-16)22(30)29(28-14)23-27-13-19(31-23)15-5-3-2-4-6-15/h2-10,13,17,21,30H,1H3
- Stored Murcko scaffold
- n1cc(sc1-n2ncc(c2)Cc3ccccc3)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.79
- 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 · 17508932