Molecule card · MolClass #46631
849842
849842: 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
- 849842Mitochondrial Fusion · compound_name
- MolClass ID
- 46631
- InChIKey
- PTIJMVJSZCFGDJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)sc3c1C(=NCC(=O)N3(CC(=O)NCc2cccs2))c4cccs4
- Standard InChI
- InChI=1S/C20H19N3O2S3/c1-12-13(2)28-20-18(12)19(15-6-4-8-27-15)22-10-17(25)23(20)11-16(24)21-9-14-5-3-7-26-14/h3-8H,9-11H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- N1=C(c2sccc2)c3ccsc3N([CH]C1)C[CH]NCc4sccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.994
- 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 · 849842