Molecule card · MolClass #47523
24796551
24796551: 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
- 24796551Mitochondrial Fusion · compound_name
- MolClass ID
- 47523
- InChIKey
- PLDNIEYPOQEYHH-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2c(CCSCc1ccc(OC)c(C)c1)nnc2S
- Standard InChI
- InChI=1S/C16H21N3OS2/c1-4-8-19-15(17-18-16(19)21)7-9-22-11-13-5-6-14(20-3)12(2)10-13/h4-6,10H,1,7-9,11H2,2-3H3,(H,18,21)
- Stored Murcko scaffold
- n1nc([nH]c1)CCSCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.044
- 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 · 24796551