Molecule card · MolClass #50792
17431515
17431515: 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
- 17431515Mitochondrial Fusion · compound_name
- MolClass ID
- 50792
- InChIKey
- LHOGNGVYBQEXRM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C27H30N2O4S/c1-18-7-9-19(10-8-18)24(25(30)28-27(2,3)4)29(17-21-6-5-15-34-21)26(31)20-11-12-22-23(16-20)33-14-13-32-22/h5-12,15-16,24H,13-14,17H2,1-4H3,(H,28,30)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)[CH]N(Cc3sccc3)Cc4ccccc4
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.
- 17403461#51175
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.605 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.177
- 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 · 17431515