Molecule card · MolClass #33271
7973968
7973968: 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
- 7973968Antifungal Pump Inhibitors · compound_name7973968Mitochondrial Fusion · compound_name
- MolClass ID
- 33271
- InChIKey
- BNHRLUIOKBHZFN-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1CCCCn1c3C(=O)N(C=Nc23)CC(=O)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C19H15BrN4O2/c20-13-6-4-12(5-7-13)16(25)10-23-11-22-17-14(9-21)15-3-1-2-8-24(15)18(17)19(23)26/h4-7,11H,1-3,8,10H2
- Stored Murcko scaffold
- N1=CN([CH]c2c1cc3n2CCCC3)C[CH]c4ccccc4
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
- 5
- 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
- 78.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.426
- 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 · 7973968
Mitochondrial Fusion
Dataset #19 · 7973968