Molecule card · MolClass #48595
22411741
22411741: 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
- 22411741Mitochondrial Fusion · compound_name
- MolClass ID
- 48595
- InChIKey
- OBHVRRDULMPROU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccc(CCNC(=O)C2=C(C)C(=O)OC12(CCC(C)CC1))cc3
- Standard InChI
- InChI=1S/C22H29NO4/c1-4-26-18-7-5-17(6-8-18)11-14-23-20(24)19-16(3)21(25)27-22(19)12-9-15(2)10-13-22/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
- Stored Murcko scaffold
- O1[CH]C=C([CH]NCCc2ccccc2)C13CCCCC3
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.
- 22411592#45301
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.814
- 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 · 22411741