Molecule card · MolClass #37688
17401646
17401646: 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
- 17401646Mitochondrial Fusion · compound_name
- MolClass ID
- 37688
- InChIKey
- MMDWOLAPTCFKCS-UHFFFAOYSA-N
- Canonical SMILES
- OCC(CO)(CO)NC(=O)C1=COC(=O)C(=C1)Br
- Standard InChI
- InChI=1S/C10H12BrNO6/c11-7-1-6(2-18-9(7)17)8(16)12-10(3-13,4-14)5-15/h1-2,13-15H,3-5H2,(H,12,16)
- Stored Murcko scaffold
- O1[CH]C=CC=C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.109 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.602
- 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 · 17401646