Molecule card · MolClass #40713
4244995
4244995: 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
- 4244995Mitochondrial Fusion · compound_name
- MolClass ID
- 40713
- InChIKey
- XYRSQXIKDNACKC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)NC(=O)Cn2cc3CC(C)CCc3(n2)
- Standard InChI
- InChI=1S/C18H28N4O3/c1-3-25-18(24)21-8-6-15(7-9-21)19-17(23)12-22-11-14-10-13(2)4-5-16(14)20-22/h11,13,15H,3-10,12H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1c2c(cn1C[CH]NC3CC[N]CC3)CCCC2
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.
- 7967499#44297
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.991
- 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 · 4244995