Molecule card · MolClass #37419
22409339
22409339: 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
- 22409339Mitochondrial Fusion · compound_name
- MolClass ID
- 37419
- InChIKey
- MHSKTUJRCKHUMK-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C(=O)Nc1ccccc1N4(C(=O)CSc3nnc2c(cc(cn23)Cl)Cl))
- Standard InChI
- InChI=1S/C18H15Cl2N5O2S/c1-18(2)16(27)21-12-5-3-4-6-13(12)25(18)14(26)9-28-17-23-22-15-11(20)7-10(19)8-24(15)17/h3-8H,9H2,1-2H3,(H,21,27)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]N3c4ccccc4N[CH]C3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.738
- 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 · 22409339