Molecule card · MolClass #43058
7977496
7977496: 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
- 7977496Mitochondrial Fusion · compound_name
- MolClass ID
- 43058
- InChIKey
- GKTWZZIZYUEJMK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C3C(=C(C)N=C2CCCC(O)=C23)C(=O)OC4CCCCC4
- Standard InChI
- InChI=1S/C22H27NO4/c1-13-11-12-18(26-13)21-19(22(25)27-15-7-4-3-5-8-15)14(2)23-16-9-6-10-17(24)20(16)21/h11-12,15,21,24H,3-10H2,1-2H3
- Stored Murcko scaffold
- N=1C=C([CH]OC2CCCCC2)C(c3occc3)C4=CCCCC14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.729
- 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 · 7977496