Molecule card · MolClass #46830
842671
842671: 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
- 842671Mitochondrial Fusion · compound_name
- MolClass ID
- 46830
- InChIKey
- KVRKZNWMTURMLP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3N=Nc2c(cnn2(c1ccccc1))C3(=O))NCc4cccs4
- Standard InChI
- InChI=1S/C17H14N6O2S/c24-15(18-9-13-7-4-8-26-13)11-22-17(25)14-10-19-23(16(14)20-21-22)12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,18,24)
- Stored Murcko scaffold
- N1=NN([CH]c2cnn(-c3ccccc3)c12)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
- 7
- 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
- 120.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.629
- 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 · 842671