Molecule card · MolClass #51576
14736001
14736001: 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
- 14736001Mitochondrial Fusion · compound_name
- MolClass ID
- 51576
- InChIKey
- ZGMMCFCEPYTSLI-LICLKQGHSA-N
- Canonical SMILES
- COC(=O)C=3C(C)=NC(=Cc2ccc(CNC(=O)C(=O)Nc1ccc(C)cc1)o2)C=3(O)
- Standard InChI
- InChI=1S/C22H21N3O6/c1-12-4-6-14(7-5-12)25-21(28)20(27)23-11-16-9-8-15(31-16)10-17-19(26)18(13(2)24-17)22(29)30-3/h4-10,26H,11H2,1-3H3,(H,23,27)(H,25,28)/b17-10+
- Stored Murcko scaffold
- N1=CC=CC1=Cc2oc(cc2)CN[CH][CH]Nc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.899
- 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 · 14736001