Molecule card · MolClass #40699
4244862
4244862: 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
- 4244862Mitochondrial Fusion · compound_name
- MolClass ID
- 40699
- InChIKey
- KAXKGOOKBJMXNP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC3c4ncccc4(C(=O)N3(C2CCCCC2))
- Standard InChI
- InChI=1S/C21H25N3O/c1-14-10-11-16(13-15(14)2)23-20-19-18(9-6-12-22-19)21(25)24(20)17-7-4-3-5-8-17/h6,9-13,17,20,23H,3-5,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cccc2[CH]N(C(Nc3ccccc3)c12)C4CCCCC4
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.
- 4243584#39790
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
- 335.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.494
- 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 · 4244862