Molecule card · MolClass #29693
17517328
17517328: 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
- 17517328Antifungal Pump Inhibitors · compound_name17517328Mitochondrial Fusion · compound_name
- MolClass ID
- 29693
- InChIKey
- RWLBWJJGUYQSIN-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1C(N)=C(C(=O)NC1(=O))Br
- Standard InChI
- InChI=1S/C7H10BrN3O2/c1-2-3-11-5(9)4(8)6(12)10-7(11)13/h2-3,9H2,1H3,(H,10,12,13)
- Stored Murcko scaffold
- [N]1C=C[CH]N[CH]1
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.
- LOPAC 00403#1135
- LOPAC 00335#1155
- 61422-45-5#3463
- 87009-12-9#6320
- 133762-80-8#7098
- 447196#9609
- 47193865#26210
- 4262965#29277
- 24785422#29889
- 26659958#30552
- 24788142#32072
- 24827999#33480
- 17507773#35836
- 24811642#36148
- 24834795#36359
- 24829047#36548
- 24830390#36774
- 17516609#36779
- 24830249#38927
- 24817452#39775
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.077 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.476
- 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 · 17517328
Mitochondrial Fusion
Dataset #19 · 17517328