Molecule card · MolClass #48224
14738010
14738010: 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
- 14738010Mitochondrial Fusion · compound_name
- MolClass ID
- 48224
- InChIKey
- PFDGYKFIEMLYHX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN4C(=O)c2cccnc2C4(Nc3ccc(C)cc3)
- Standard InChI
- InChI=1S/C22H21N3O2/c1-15-5-9-17(10-6-15)24-21-20-19(4-3-13-23-20)22(26)25(21)14-16-7-11-18(27-2)12-8-16/h3-13,21,24H,14H2,1-2H3
- Stored Murcko scaffold
- n1cccc2[CH]N(Cc3ccccc3)C(Nc4ccccc4)c12
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.
- ZINC21104439#23511
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 54.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.854
- 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 · 14738010