Molecule card · MolClass #41266
862808
862808: 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
- 862808Mitochondrial Fusion · compound_name
- MolClass ID
- 41266
- InChIKey
- VAMCYDRVNDZCQP-UHFFFAOYSA-N
- Canonical SMILES
- CCN(c1ccc2OCOc2(c1))C(=O)C3=COC(=O)C(=C3)Br
- Standard InChI
- InChI=1S/C15H12BrNO5/c1-2-17(10-3-4-12-13(6-10)22-8-21-12)14(18)9-5-11(16)15(19)20-7-9/h3-7H,2,8H2,1H3
- Stored Murcko scaffold
- [N]([CH]C1=CO[CH]C=C1)c2ccc3OCOc3c2
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
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.114
- 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 · 862808