Molecule card · MolClass #50759
17432882
17432882: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17432882Mitochondrial Fusion · compound_name
- MolClass ID
- 50759
- InChIKey
- CSQXNWARKHYSBO-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(OC)c2(OCCCOc1ccc(C)cc1Br)
- Standard InChI
- InChI=1S/C18H21BrO4/c1-13-8-9-15(14(19)12-13)22-10-5-11-23-18-16(20-2)6-4-7-17(18)21-3/h4,6-9,12H,5,10-11H2,1-3H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCOc2ccccc2
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 00963#558
- 4786#23114
- 17412090#51009
- [O-][N+](=O)c1ccc(OCCCOc2ccc(cc2)[N+]([O-])=O)cc1#154717
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.819
- 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.
Mitochondrial Fusion
Dataset #19 · 17432882