Molecule card · MolClass #37554
4247855
4247855: 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
- 4247855Mitochondrial Fusion · compound_name
- MolClass ID
- 37554
- InChIKey
- KWEBTZWWSBTFCL-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOn3c(C)c(C(=O)OCC)c2c3(ccc1c2(no[n+]1([O-])))
- Standard InChI
- InChI=1S/C16H19N3O5/c1-4-6-9-23-18-10(3)13(16(20)22-5-2)14-11(18)7-8-12-15(14)17-24-19(12)21/h7-8H,4-6,9H2,1-3H3
- Stored Murcko scaffold
- n1o[nH+]c2ccc3[nH]ccc3c12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.308
- 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 · 4247855