Molecule card · MolClass #38962
24821678
24821678: 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
- 24821678Mitochondrial Fusion · compound_name
- MolClass ID
- 38962
- InChIKey
- XYTOUBQPLURFEE-UHFFFAOYSA-N
- Canonical SMILES
- OC=3C=CN(C1CCCCCCC1)C(=O)C=3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C20H25NO2/c22-19-13-14-21(17-11-7-2-1-3-8-12-17)20(23)18(19)15-16-9-5-4-6-10-16/h4-6,9-10,13-14,17,22H,1-3,7-8,11-12,15H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2=CC=CN([CH]2)C3CCCCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.624
- 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 · 24821678