Molecule card · MolClass #29736
22405127
22405127: 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
- 22405127Antifungal Pump Inhibitors · compound_name22405127Mitochondrial Fusion · compound_name
- MolClass ID
- 29736
- InChIKey
- AUTBGOKOHKYWGG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nc2ccc(cc12)Br)Cl
- Standard InChI
- InChI=1S/C8H5BrClN3/c9-4-1-2-6-5(3-4)7(11)13-8(10)12-6/h1-3H,(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.504
- 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 · 22405127
Mitochondrial Fusion
Dataset #19 · 22405127