Molecule card · MolClass #33626
7976678
7976678: 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
- 7976678Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33626
- InChIKey
- KPQHCOZTSINBRV-VGOFMYFVSA-N
- Canonical SMILES
- COc2ccc(cc2(C=Nn1c(C)nnc1(C)))Br
- Standard InChI
- InChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-6-11(13)4-5-12(10)18-3/h4-7H,1-3H3/b14-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.162
- 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 · 7976678