Molecule card · MolClass #41404
4256139
4256139: 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
- 4256139Mitochondrial Fusion · compound_name
- MolClass ID
- 41404
- InChIKey
- MIHGOKMOEVVOMW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C18H25NO3/c1-11-15-13(20)9-18(2,3)10-14(15)22-16(11)17(21)19-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- o1c([CH]NC2CCCCC2)cc3[CH]CCCc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.402
- 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 · 4256139