Molecule card · MolClass #44446
4245703
4245703: 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
- 4245703Mitochondrial Fusion · compound_name
- MolClass ID
- 44446
- InChIKey
- RJNALNLVWNTURM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC3c4ncccc4(C(=O)N3(c2ccccc2(C)))
- Standard InChI
- InChI=1S/C22H21N3O/c1-14-10-11-17(13-16(14)3)24-21-20-18(8-6-12-23-20)22(26)25(21)19-9-5-4-7-15(19)2/h4-13,21,24H,1-3H3
- Stored Murcko scaffold
- n1cccc2[CH]N(c3ccccc3)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.458
- 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 · 4245703