Molecule card · MolClass #39736
24782148
24782148: 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
- 24782148Mitochondrial Fusion · compound_name
- MolClass ID
- 39736
- InChIKey
- KBALFCXSMKSFRZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC2C(C#N)=C(N)OC=1CC(CC(=O)C=12)c3ccccc3
- Standard InChI
- InChI=1S/C20H22N2O2/c1-12(2)8-15-16(11-21)20(22)24-18-10-14(9-17(23)19(15)18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10,22H2,1-2H3
- Stored Murcko scaffold
- O1C=CCC=2[CH]CC(c3ccccc3)CC12
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.
- 24809206#38598
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.204
- 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 · 24782148