Molecule card · MolClass #38892
857854
857854: 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
- 857854Mitochondrial Fusion · compound_name
- MolClass ID
- 38892
- InChIKey
- SUWUJJLQSOCXJK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=2C=C(C(=O)N(Cc1ccco1)C=2)Br
- Standard InChI
- InChI=1S/C12H10BrNO4/c1-17-12(16)8-5-10(13)11(15)14(6-8)7-9-3-2-4-18-9/h2-6H,7H2,1H3
- Stored Murcko scaffold
- o1cccc1CN2C=CC=C[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.043
- 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 · 857854