Molecule card · MolClass #36631
857999
857999: 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
- 857999Mitochondrial Fusion · compound_name
- MolClass ID
- 36631
- InChIKey
- UMGNFGHWTXYGJT-UHFFFAOYSA-N
- Canonical SMILES
- OC1(CCCCC1)C2(O)(CC(ON2)c3ccccc3)
- Standard InChI
- InChI=1S/C15H21NO3/c17-14(9-5-2-6-10-14)15(18)11-13(19-16-15)12-7-3-1-4-8-12/h1,3-4,7-8,13,16-18H,2,5-6,9-11H2
- Stored Murcko scaffold
- O1NC(CC1c2ccccc2)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.
- 857964#28435
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.585
- 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 · 857999