Molecule card · MolClass #31752
24820553
24820553: 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
- 24820553Antifungal Pump Inhibitors · compound_name24820553Mitochondrial Fusion · compound_name
- MolClass ID
- 31752
- InChIKey
- XYZFEPXCFRSNPT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c2ncc(cn2)Br
- Standard InChI
- InChI=1S/C10H10BrN3/c1-7-3-4-8(2)14(7)10-12-5-9(11)6-13-10/h3-6H,1-2H3
- Stored Murcko scaffold
- n1cccnc1-n2cccc2
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.
- 1911441#15300
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.11 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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 · 24820553
Mitochondrial Fusion
Dataset #19 · 24820553