Molecule card · MolClass #37501
859811
859811: 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
- 859811Mitochondrial Fusion · compound_name
- MolClass ID
- 37501
- InChIKey
- SIDPVXCFCSLEKA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1C=C(C(=O)N(C=1)c2ccccn2)Br
- Standard InChI
- InChI=1S/C12H9BrN2O3/c1-18-12(17)8-6-9(13)11(16)15(7-8)10-4-2-3-5-14-10/h2-7H,1H3
- Stored Murcko scaffold
- n1ccccc1N2C=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
- 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
- 59.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.115 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.678
- 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 · 859811