Molecule card · MolClass #46742
7972232
7972232: 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
- 7972232Mitochondrial Fusion · compound_name
- MolClass ID
- 46742
- InChIKey
- ISHFEKGONXIUQU-OEAKJJBVSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3CC(=O)C(C=NCCN2CCNCC2)=C(O)C3
- Standard InChI
- InChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22,25H,5-12H2,1-2H3/b23-14+
- Stored Murcko scaffold
- N(=CC=1[CH]CC(c2ccccc2)CC1)CCN3CCNCC3
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
- 5
- 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
- 83.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.202
- 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 · 7972232