Molecule card · MolClass #45581
24783812
24783812: 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
- 24783812Mitochondrial Fusion · compound_name
- MolClass ID
- 45581
- InChIKey
- TUJNOWORNNXEAJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3N(Nc2ncc(cc2Cl)Cl)C(=O)CS3
- Standard InChI
- InChI=1S/C15H13Cl2N3O2S/c1-22-11-4-2-9(3-5-11)15-20(13(21)8-23-15)19-14-12(17)6-10(16)7-18-14/h2-7,15H,8H2,1H3,(H,18,19)
- Stored Murcko scaffold
- n1ccccc1NN2[CH]CSC2c3ccccc3
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
- 79.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.298
- 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 · 24783812