Molecule card · MolClass #45321
22408579
22408579: 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
- 22408579Mitochondrial Fusion · compound_name
- MolClass ID
- 45321
- InChIKey
- MLIOPWNNAAGJAR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NCCC(=O)Nc3nc(C)c(Cc1ccc2OCOc2(c1))s3
- Standard InChI
- InChI=1S/C17H19N3O4S/c1-10-15(8-12-3-4-13-14(7-12)24-9-23-13)25-17(19-10)20-16(22)5-6-18-11(2)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,20,22)
- Stored Murcko scaffold
- n1csc(c1)Cc2ccc3OCOc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.597
- 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 · 22408579