Molecule card · MolClass #27115
7976654
7976654: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7976654Antifungal Pump Inhibitors · compound_name7976654Mitochondrial Fusion · compound_name
- MolClass ID
- 27115
- InChIKey
- JHOIOEDHWJAHGA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnn(c1)c3ccc4nnc(c2ccc(cc2)Br)n4(n3)
- Standard InChI
- InChI=1S/C15H11BrN6/c1-10-8-17-21(9-10)14-7-6-13-18-19-15(22(13)20-14)11-2-4-12(16)5-3-11/h2-9H,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(ccc13)-n4nccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.743
- 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 · 7976654
Mitochondrial Fusion
Dataset #19 · 7976654