Molecule card · MolClass #50638
17506672
17506672: 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
- 17506672Mitochondrial Fusion · compound_name
- MolClass ID
- 50638
- InChIKey
- VPNLQGVNVIVIQW-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Oc2cc(OC(=O)c1cccs1)c(cc2C=4CCCCC3=4)Cl
- Standard InChI
- InChI=1S/C18H13ClO4S/c19-13-8-12-10-4-1-2-5-11(10)17(20)22-14(12)9-15(13)23-18(21)16-6-3-7-24-16/h3,6-9H,1-2,4-5H2
- Stored Murcko scaffold
- O([CH]c1sccc1)c2ccc3c(O[CH]C4=C3CCCC4)c2
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
- 80.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.121
- 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 · 17506672