Molecule card · MolClass #50371
17515044
17515044: 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
- 17515044Mitochondrial Fusion · compound_name
- MolClass ID
- 50371
- InChIKey
- LNPBULPTWCKZSR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(NNC(=O)COc2ccc(cc2Cl)Cl)=S
- Standard InChI
- InChI=1S/C16H15Cl2N3O3S/c1-23-12-5-3-11(4-6-12)19-16(25)21-20-15(22)9-24-14-7-2-10(17)8-13(14)18/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,25)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NN[CH]Nc2ccccc2
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.
- 17515041#50367
- 17406584#51151
- JFD 03196#61669
- BTB 08378#80855
- Cc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1#152343
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
- 103.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 · 17515044