Molecule card · MolClass #51106
17408398
17408398: 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
- 17408398Mitochondrial Fusion · compound_name
- MolClass ID
- 51106
- InChIKey
- CUSKSQFMQKVELA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCC(=O)NNc3c4ccccc4(nc2ccccc23)
- Standard InChI
- InChI=1S/C22H19N3O3/c1-27-15-10-12-16(13-11-15)28-14-21(26)24-25-22-17-6-2-4-8-19(17)23-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- n1c2ccccc2c(NN[CH]COc3ccccc3)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.424
- 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 · 17408398