Molecule card · MolClass #48901
24789097
24789097: 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
- 24789097Mitochondrial Fusion · compound_name
- MolClass ID
- 48901
- InChIKey
- GZSUOVWERIQSOD-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(cc1)NC(C)=Cc3[n+](c2ccccc2)c(cs3)c4ccccc4
- Standard InChI
- InChI=1S/C25H22N2OS/c1-19(26-21-13-15-23(28-2)16-14-21)17-25-27(22-11-7-4-8-12-22)24(18-29-25)20-9-5-3-6-10-20/h3-18H,1-2H3/p+1
- Stored Murcko scaffold
- s1cc(-c2ccccc2)[n+](c1C=CNc3ccccc3)-c4ccccc4
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
- 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
- 53.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.128
- 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 · 24789097