Molecule card · MolClass #49754
24784175
24784175: 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
- 24784175Mitochondrial Fusion · compound_name
- MolClass ID
- 49754
- InChIKey
- KPBODYQYWRIFET-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1Cl)Cl)NNC(NCc2ccco2)=S
- Standard InChI
- InChI=1S/C14H13Cl2N3O3S/c15-9-3-4-12(11(16)6-9)22-8-13(20)18-19-14(23)17-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,18,20)(H2,17,19,23)
- Stored Murcko scaffold
- o1cccc1CN[CH]NN[CH]COc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.159
- 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 · 24784175