Molecule card · MolClass #27688
26664785
26664785: 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
- 26664785Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27688
- InChIKey
- GDPLLJMLTUBHPH-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C3(=Nc2cccnc2))Br
- Standard InChI
- InChI=1S/C13H8BrN3O/c14-8-3-4-11-10(6-8)12(13(18)17-11)16-9-2-1-5-15-7-9/h1-7H,(H,16,17,18)
- Stored Murcko scaffold
- n1cccc(N=C2[CH]Nc3ccccc23)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.789
- 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 · 26664785