Molecule card · MolClass #41986
4241986
4241986: 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
- 4241986Mitochondrial Fusion · compound_name
- MolClass ID
- 41986
- InChIKey
- VVOJHTYPJAXQQS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC=1C(=O)C(=O)C=1N2CCCCC2
- Standard InChI
- InChI=1S/C11H15NO3/c1-2-15-11-8(9(13)10(11)14)12-6-4-3-5-7-12/h2-7H2,1H3
- Stored Murcko scaffold
- [CH]1C=C([CH]1)N2CCCCC2
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.
- 24813664#29614
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.681
- 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 · 4241986