Molecule card · MolClass #44902
14740782
14740782: 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
- 14740782Mitochondrial Fusion · compound_name
- MolClass ID
- 44902
- InChIKey
- MTETVISGWMJLPC-LSHDLFTRSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NN=CC3=C(N(Cc2cccc(c2)C(=O)O)C(=O)S3)Cl
- Standard InChI
- InChI=1S/C20H16ClN3O4S/c1-12-5-7-14(8-6-12)18(25)23-22-10-16-17(21)24(20(28)29-16)11-13-3-2-4-15(9-13)19(26)27/h2-10H,11H2,1H3,(H,23,25)(H,26,27)/b22-10+
- Stored Murcko scaffold
- N(=CC=1S[CH]N(C1)Cc2ccccc2)N[CH]c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.879 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.33
- 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 · 14740782