Molecule card · MolClass #46969
849322
849322: 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
- 849322Mitochondrial Fusion · compound_name
- MolClass ID
- 46969
- InChIKey
- KVGOOJPGVRLSPG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CNc3nc(nc2c3(nnn2(Cc1ccccc1Cl)))C4CC4
- Standard InChI
- InChI=1S/C17H17ClN6O2/c1-26-13(25)8-19-16-14-17(21-15(20-16)10-6-7-10)24(23-22-14)9-11-4-2-3-5-12(11)18/h2-5,10H,6-9H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1nn(c2nc(ncc12)C3CC3)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.809 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.369
- 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 · 849322