Molecule card · MolClass #31795
26729403
26729403: 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
- 26729403Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31795
- InChIKey
- PVISTKLHYNXIME-UHFFFAOYSA-N
- Canonical SMILES
- Cn1ncc(c1N2C(=O)CCC2(=O))Br
- Standard InChI
- InChI=1S/C8H8BrN3O2/c1-11-8(5(9)4-10-11)12-6(13)2-3-7(12)14/h4H,2-3H2,1H3
- Stored Murcko scaffold
- n1ccc([nH]1)N2[CH]CC[CH]2
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
- 4
- 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
- 55.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.072 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.558
- 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 · 26729403