Molecule card · MolClass #39316
4257360
4257360: 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
- 4257360Mitochondrial Fusion · compound_name
- MolClass ID
- 39316
- InChIKey
- IQEVOBUBZVOUDA-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C3CC=C(CC3(C(=O)N2(CCc1ccccc1)))Cl
- Standard InChI
- InChI=1S/C16H16ClNO2/c17-12-6-7-13-14(10-12)16(20)18(15(13)19)9-8-11-4-2-1-3-5-11/h1-6,13-14H,7-10H2
- Stored Murcko scaffold
- c1ccc(cc1)CCN2[CH]C3CC=CCC3[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.733
- 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 · 4257360