Molecule card · MolClass #46802
24805728
24805728: 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
- 24805728Mitochondrial Fusion · compound_name
- MolClass ID
- 46802
- InChIKey
- XFYUSPHRMLRBRL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=3CC4c5ccccc5(OC(c2cccs2)N4(N=3))
- Standard InChI
- InChI=1S/C21H18N2O2S/c1-24-15-10-8-14(9-11-15)17-13-18-16-5-2-3-6-19(16)25-21(23(18)22-17)20-7-4-12-26-20/h2-12,18,21H,13H2,1H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)CC3c4ccccc4OC(c5sccc5)N13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.655
- 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 · 24805728