Molecule card · MolClass #41136
849701
849701: 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
- 849701Mitochondrial Fusion · compound_name
- MolClass ID
- 41136
- InChIKey
- KIEGMLPYAJDKNE-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C(N)Oc1cc(N)ccc1C3(C2CC=CCC2)
- Standard InChI
- InChI=1S/C16H17N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h1-2,6-8,10,15H,3-5,18-19H2
- Stored Murcko scaffold
- O1C=CC(c2ccccc12)C3CC=CCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.769
- 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 · 849701