Molecule card · MolClass #44886
14741142
14741142: 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
- 14741142Mitochondrial Fusion · compound_name
- MolClass ID
- 44886
- InChIKey
- ZMEXYPHYNNHILJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(CC(N)=O)C3C(=O)N(Cc2cccc(c2)C(=O)O)C(=O)S3
- Standard InChI
- InChI=1S/C20H19N3O5S/c1-12-5-7-15(8-6-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-3-2-4-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27)
- Stored Murcko scaffold
- S1[CH]N([CH]C1Nc2ccccc2)Cc3ccccc3
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.
- 859097#45249
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- 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
- 146.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.817
- 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 · 14741142