Molecule card · MolClass #43887
17433692
17433692: 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
- 17433692Mitochondrial Fusion · compound_name
- MolClass ID
- 43887
- InChIKey
- TVBGTDDCLKFNRG-UHFFFAOYSA-N
- Canonical SMILES
- CC=4N=C1CCCC(O)=C1C(C2=COc3ccccc3(C2(=O)))C=4C(=O)Nc5ccccc5
- Standard InChI
- InChI=1S/C26H22N2O4/c1-15-22(26(31)28-16-8-3-2-4-9-16)23(24-19(27-15)11-7-12-20(24)29)18-14-32-21-13-6-5-10-17(21)25(18)30/h2-6,8-10,13-14,23,29H,7,11-12H2,1H3,(H,28,31)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)C(C3=COc4ccccc4[CH]3)C5=CCCCC15
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.615
- 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 · 17433692