Molecule card · MolClass #43964
22408769
22408769: 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
- 22408769Mitochondrial Fusion · compound_name
- MolClass ID
- 43964
- InChIKey
- LBTVBBUZVPHCJS-PTNGSMBKSA-N
- Canonical SMILES
- CC(C)(C)NNC=C2C(=O)N(C(=O)c1ccccc12)c3ccc(cn3)Cl
- Standard InChI
- InChI=1S/C19H19ClN4O2/c1-19(2,3)23-22-11-15-13-6-4-5-7-14(13)17(25)24(18(15)26)16-9-8-12(20)10-21-16/h4-11,22-23H,1-3H3/b15-11-
- Stored Murcko scaffold
- n1ccccc1N2[CH][CH]c3ccccc3[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.157
- 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 · 22408769