Molecule card · MolClass #45851
849417
849417: 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
- 849417Mitochondrial Fusion · compound_name
- MolClass ID
- 45851
- InChIKey
- ALEWBDGKZOHJEH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1n2cnnn2)NC(=O)C3CC3
- Standard InChI
- InChI=1S/C12H13N5O2/c1-19-11-5-4-9(14-12(18)8-2-3-8)6-10(11)17-7-13-15-16-17/h4-8H,2-3H2,1H3,(H,14,18)
- Stored Murcko scaffold
- n1ncn(n1)-c2cccc(c2)N[CH]C3CC3
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
- 5
- 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
- 81.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.151
- 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 · 849417