Molecule card · MolClass #44946
7975072
7975072: 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
- 7975072Mitochondrial Fusion · compound_name
- MolClass ID
- 44946
- InChIKey
- YTHFFUVZEDOCFC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1CCOCC1)Nc4c(O)nc2ccc(cc2c4(c3ccccc3))Br
- Standard InChI
- InChI=1S/C22H22BrN3O3/c23-16-6-7-18-17(14-16)20(15-4-2-1-3-5-15)21(22(28)24-18)25-19(27)8-9-26-10-12-29-13-11-26/h1-7,14H,8-13H2,(H,24,28)(H,25,27)
- Stored Murcko scaffold
- n1cc(N[CH]CCN2CCOCC2)c(-c3ccccc3)c4ccccc14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.151
- 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 · 7975072