Molecule card · MolClass #43440
22400567
22400567: 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
- 22400567Mitochondrial Fusion · compound_name
- MolClass ID
- 43440
- InChIKey
- NYOYTWKLWXHCEJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC(N1CCOCC1)=S)NC3=NC(=O)c2ccccc2S3
- Standard InChI
- InChI=1S/C15H15N3O3S3/c19-12(9-23-15(22)18-5-7-21-8-6-18)16-14-17-13(20)10-3-1-2-4-11(10)24-14/h1-4H,5-9H2,(H,16,17,19,20)
- Stored Murcko scaffold
- N=1[CH]c2ccccc2SC1N[CH]CS[CH]N3CCOCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.778
- 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 · 22400567