Molecule card · MolClass #51365
14745357
14745357: 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
- 14745357Mitochondrial Fusion · compound_name
- MolClass ID
- 51365
- InChIKey
- LQFKSRFGAJDRTN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn3c(COc2ccccc2(c1ccccc1))nnc3SCC(=O)NC(=O)NCc4ccco4
- Standard InChI
- InChI=1S/C26H25N5O4S/c1-2-14-31-23(17-35-22-13-7-6-12-21(22)19-9-4-3-5-10-19)29-30-26(31)36-18-24(32)28-25(33)27-16-20-11-8-15-34-20/h2-13,15H,1,14,16-18H2,(H2,27,28,32,33)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]N[CH]NCc2occc2)COc3ccccc3-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 503.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.699
- 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 · 14745357