Molecule card · MolClass #51793
14728329
14728329: 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
- 14728329Mitochondrial Fusion · compound_name
- MolClass ID
- 51793
- InChIKey
- XCTWRZBEUYDFQX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNc2oc(nc2S(=O)(=O)c3ccccc3)c4ccco4
- Standard InChI
- InChI=1S/C21H18N2O4S/c1-15-9-11-16(12-10-15)14-22-20-21(23-19(27-20)18-8-5-13-26-18)28(24,25)17-6-3-2-4-7-17/h2-13,22H,14H2,1H3
- Stored Murcko scaffold
- n1c(oc(NCc2ccccc2)c1Sc3ccccc3)-c4occc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.946
- 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 · 14728329