Molecule card · MolClass #46694
7970693
7970693: 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
- 7970693Mitochondrial Fusion · compound_name
- MolClass ID
- 46694
- InChIKey
- HXVHCMDMCUHWLL-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCN3C(=O)C=1Oc4ccc(cc4(C(=O)C=1C3(c2cccnc2)))Cl
- Standard InChI
- InChI=1S/C21H20ClN3O3/c1-24(2)9-4-10-25-18(13-5-3-8-23-12-13)17-19(26)15-11-14(22)6-7-16(15)28-20(17)21(25)27/h3,5-8,11-12,18H,4,9-10H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2[N][CH]C=3Oc4ccccc4[CH]C32
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.
- 14742684#31995
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.038
- 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 · 7970693