Molecule card · MolClass #46948
17505259
17505259: 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
- 17505259Mitochondrial Fusion · compound_name
- MolClass ID
- 46948
- InChIKey
- YIYHOAXBKGQQAI-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(CC1)NCc3c(C)n(Cc2ccccc2)c(C)c3(C(=O)O)
- Standard InChI
- InChI=1S/C22H30N2O2/c1-15-9-11-19(12-10-15)23-13-20-16(2)24(17(3)21(20)22(25)26)14-18-7-5-4-6-8-18/h4-8,15,19,23H,9-14H2,1-3H3,(H,25,26)
- Stored Murcko scaffold
- c1ccc(cc1)Cn2ccc(c2)CNC3CCCCC3
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
- 3
- 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
- 54.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.641
- 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 · 17505259