Molecule card · MolClass #31471
4262953
4262953: 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
- 4262953Antifungal Pump Inhibitors · compound_name4262953Mitochondrial Fusion · compound_name
- MolClass ID
- 31471
- InChIKey
- KDTXZMQLDJGXRG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n2nc3cc(C)c(N)c(c3(n2))Br
- Standard InChI
- InChI=1S/C14H13BrN4O/c1-8-7-11-14(12(15)13(8)16)18-19(17-11)9-3-5-10(20-2)6-4-9/h3-7H,16H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nn1-c3ccccc3
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.
- 25973-55-1#2710
- 215245-16-2#4880
- 194590-84-6#5012
- 1920953#13514
- 1925649#17340
- 1280147#17730
- 24834940#30439
- 49645112#31447
- 49642934#33554
- 24804230#49434
- 24803606#49439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.318
- 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 · 4262953
Mitochondrial Fusion
Dataset #19 · 4262953