Molecule card · MolClass #48088
860362
860362: 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
- 860362Mitochondrial Fusion · compound_name
- MolClass ID
- 48088
- InChIKey
- IMUYOPCQDYJOEN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)CSC=4N=C2CCCC(O)=C2C(c3ccco3)C=4(C#N)
- Standard InChI
- InChI=1S/C23H20N2O3S/c1-14-7-9-15(10-8-14)19(27)13-29-23-16(12-24)21(20-6-3-11-28-20)22-17(25-23)4-2-5-18(22)26/h3,6-11,21,26H,2,4-5,13H2,1H3
- Stored Murcko scaffold
- N=1C(SC[CH]c2ccccc2)=CC(c3occc3)C4=CCCCC14
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.
- 860143#48153
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.501
- 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 · 860362