Molecule card · MolClass #51750
14729550
14729550: 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
- 14729550Mitochondrial Fusion · compound_name
- MolClass ID
- 51750
- InChIKey
- YAGWUNKJYMTNSD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc1nc(NC(C)C)nc(n1)SCCOC(=O)Nc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C18H24Cl2N6O2S/c1-10(2)21-15-24-16(22-11(3)4)26-17(25-15)29-8-7-28-18(27)23-14-6-5-12(19)9-13(14)20/h5-6,9-11H,7-8H2,1-4H3,(H,23,27)(H2,21,22,24,25,26)
- Stored Murcko scaffold
- n1cnc(nc1)SCCO[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.66
- 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 · 14729550