Molecule card · MolClass #51019
17413060
17413060: 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
- 17413060Mitochondrial Fusion · compound_name
- MolClass ID
- 51019
- InChIKey
- PVIOEXXQNQDNEJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc(OCCCC(=O)Nc1ccc(cc1)N2CCCCC2)c3(C)
- Standard InChI
- InChI=1S/C23H30N2O2/c1-18-8-6-9-22(19(18)2)27-17-7-10-23(26)24-20-11-13-21(14-12-20)25-15-4-3-5-16-25/h6,8-9,11-14H,3-5,7,10,15-17H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- O(c1ccccc1)CCC[CH]Nc2ccc(cc2)N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.047
- 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 · 17413060