Molecule card · MolClass #44657
7972844
7972844: 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
- 7972844Mitochondrial Fusion · compound_name
- MolClass ID
- 44657
- InChIKey
- QBQPQUBCYQZNOF-WOJGMQOQSA-N
- Canonical SMILES
- COc2ccc(CCN=CC=1C(=O)CCCC=1(O))cc2(OC)
- Standard InChI
- InChI=1S/C17H21NO4/c1-21-16-7-6-12(10-17(16)22-2)8-9-18-11-13-14(19)4-3-5-15(13)20/h6-7,10-11,19H,3-5,8-9H2,1-2H3/b18-11+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)CCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.433
- 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 · 7972844