Molecule card · MolClass #44262
14739806
14739806: 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
- 14739806Mitochondrial Fusion · compound_name
- MolClass ID
- 44262
- InChIKey
- VQIHVNJYEXYLGL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)Nc4cc3c(oc2CC(C)(C)CC(=O)c23)c5ccccc45
- Standard InChI
- InChI=1S/C25H23NO5S/c1-25(2)13-21(27)23-19-12-20(26-32(28,29)16-10-8-15(30-3)9-11-16)17-6-4-5-7-18(17)24(19)31-22(23)14-25/h4-12,26H,13-14H2,1-3H3
- Stored Murcko scaffold
- o1c2c3ccccc3c(cc2c4[CH]CCCc14)NSc5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.205
- 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 · 14739806