Molecule card · MolClass #46913
862639
862639: 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
- 862639Mitochondrial Fusion · compound_name
- MolClass ID
- 46913
- InChIKey
- NPLMDAHZTABXQO-UHFFFAOYSA-N
- Canonical SMILES
- COCCn2c(N)c(c1nc3ccccc3(nc12))S(=O)(=O)c4cccs4
- Standard InChI
- InChI=1S/C17H16N4O3S2/c1-24-9-8-21-16(18)15(26(22,23)13-7-4-10-25-13)14-17(21)20-12-6-3-2-5-11(12)19-14/h2-7,10H,8-9,18H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c(Sc4sccc4)c[nH]c13
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.57
- 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 · 862639