Molecule card · MolClass #47116
24823539
24823539: 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
- 24823539Mitochondrial Fusion · compound_name
- MolClass ID
- 47116
- InChIKey
- AGVUNFQPIWHNIU-DNTJNYDQSA-N
- Canonical SMILES
- O=C(O)c1cccc(c1)NN=CC=3CSc2ccc(cc2C=3Cl)Cl
- Standard InChI
- InChI=1S/C17H12Cl2N2O2S/c18-12-4-5-15-14(7-12)16(19)11(9-24-15)8-20-21-13-3-1-2-10(6-13)17(22)23/h1-8,21H,9H2,(H,22,23)/b20-8+
- Stored Murcko scaffold
- N(=CC1=Cc2ccccc2SC1)Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.547
- 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 · 24823539