Molecule card · MolClass #46034
22415016
22415016: 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
- 22415016Mitochondrial Fusion · compound_name
- MolClass ID
- 46034
- InChIKey
- XFIGYHUNCNSWNJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC2Nc1ccc(cc1C3C=CCC23)C(=O)O
- Standard InChI
- InChI=1S/C16H19NO2/c1-2-4-14-12-6-3-5-11(12)13-9-10(16(18)19)7-8-15(13)17-14/h3,5,7-9,11-12,14,17H,2,4,6H2,1H3,(H,18,19)
- Stored Murcko scaffold
- c1ccc2c(c1)NCC3CC=CC23
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.
- 654089#10990
- 24823404#25997
- 22405080#26444
- 850390#27638
- 49644894#30634
- 47194046#31066
- 24798052#49483
- NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
- NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.498
- 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 · 22415016