Molecule card · MolClass #48993
24829749
24829749: 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
- 24829749Mitochondrial Fusion · compound_name
- MolClass ID
- 48993
- InChIKey
- SHSOXQRMZLFSHA-UHFFFAOYSA-N
- Canonical SMILES
- CC13(COC2(CC3(CCC12(C)))(C(=O)Nc4ccc5ccccc5(c4)))
- Standard InChI
- InChI=1S/C21H23NO2/c1-19-13-24-21(12-16(19)9-10-20(19,21)2)18(23)22-17-8-7-14-5-3-4-6-15(14)11-17/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- O1CC2C3CCC2C1([CH]Nc4ccc5ccccc5c4)C3
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
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.955
- 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 · 24829749