Molecule card · MolClass #52158
4247552
4247552: 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
- 4247552Mitochondrial Fusion · compound_name
- MolClass ID
- 52158
- InChIKey
- BWRSXBQALWLEAB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC(c1cccnc1)N2CCOCC2)c3ccco3
- Standard InChI
- InChI=1S/C16H19N3O3/c20-16(15-4-2-8-22-15)18-12-14(13-3-1-5-17-11-13)19-6-9-21-10-7-19/h1-5,8,11,14H,6-7,9-10,12H2,(H,18,20)
- Stored Murcko scaffold
- n1cccc(c1)C(N2CCOCC2)CN[CH]c3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.141
- 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 · 4247552