Molecule card · MolClass #52355
861367
861367: 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
- 861367Mitochondrial Fusion · compound_name
- MolClass ID
- 52355
- InChIKey
- JURSWXLAPRCPEO-OBGWFSINSA-N
- Canonical SMILES
- CCC(Nc1ccc(cc1(OC))OC)=C3C(=O)NC(=O)N(C2CCCCC2)C3(=O)
- Standard InChI
- InChI=1S/C21H27N3O5/c1-4-15(22-16-11-10-14(28-2)12-17(16)29-3)18-19(25)23-21(27)24(20(18)26)13-8-6-5-7-9-13/h10-13,22H,4-9H2,1-3H3,(H,23,25,27)/b18-15+
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]N[CH]N([CH]2)C3CCCCC3
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
- 6
- 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
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.565
- 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 · 861367