Molecule card · MolClass #48084
17402048
17402048: 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
- 17402048Mitochondrial Fusion · compound_name
- MolClass ID
- 48084
- InChIKey
- KXZJBDVSORWXRQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C(=O)C2=CC=CN3C(=O)c4cc(ccc4(N=C23))Cl
- Standard InChI
- InChI=1S/C20H19ClN4O4/c1-2-29-20(28)24-10-8-23(9-11-24)18(26)14-4-3-7-25-17(14)22-16-6-5-13(21)12-15(16)19(25)27/h3-7,12H,2,8-11H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C=CC=C([CH]N4CC[N]CC4)C13
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
- 8
- 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
- 82.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.365
- 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 · 17402048