Molecule card · MolClass #40818
14724021
14724021: 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
- 14724021Mitochondrial Fusion · compound_name
- MolClass ID
- 40818
- InChIKey
- DIZRSPDTAORNSB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC(C)(NCc1ccccc1)c2ccco2
- Standard InChI
- InChI=1S/C16H19NO/c1-3-11-16(2,15-10-7-12-18-15)17-13-14-8-5-4-6-9-14/h3-10,12,17H,1,11,13H2,2H3
- Stored Murcko scaffold
- o1cccc1CNCc2ccccc2
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.
- 14720832#48558
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 25.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.138
- 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 · 14724021