Molecule card · MolClass #39777
14733527
14733527: 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
- 14733527Mitochondrial Fusion · compound_name
- MolClass ID
- 39777
- InChIKey
- MWYMANQQXPIBJJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNC(=O)C3=CN=C2C=C(C)C=CN2C3(=O)
- Standard InChI
- InChI=1S/C18H17N3O3/c1-12-7-8-21-16(9-12)19-11-15(18(21)23)17(22)20-10-13-3-5-14(24-2)6-4-13/h3-9,11H,10H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- N=1C=C([CH]NCc2ccccc2)[CH]N3C=CC=CC13
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
- 71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.354
- 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 · 14733527