Molecule card · MolClass #41297
4244836
4244836: 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
- 4244836Mitochondrial Fusion · compound_name
- MolClass ID
- 41297
- InChIKey
- CKZCWPIAIASRSW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N3C(=O)C=C(NCC2CCCO2)NC3(=O)
- Standard InChI
- InChI=1S/C16H19N3O3/c1-11-5-2-3-7-13(11)19-15(20)9-14(18-16(19)21)17-10-12-6-4-8-22-12/h2-3,5,7,9,12,17H,4,6,8,10H2,1H3,(H,18,21)
- Stored Murcko scaffold
- O1CCCC1CNC2=C[CH]N([CH]N2)c3ccccc3
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.
- 4247713#44365
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
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.55
- 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 · 4244836