Molecule card · MolClass #39741
22406601
22406601: 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
- 22406601Mitochondrial Fusion · compound_name
- MolClass ID
- 39741
- InChIKey
- CWLNMGRFCSIAFV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(OCC(=O)c1cc(C)n(c1(C))C2CC2)c(n3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H19N3O4/c1-10-4-7-16(17(18-10)20(22)23)24-9-15(21)14-8-11(2)19(12(14)3)13-5-6-13/h4,7-8,13H,5-6,9H2,1-3H3
- Stored Murcko scaffold
- n1cccc(OC[CH]c2ccn(c2)C3CC3)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.015
- 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 · 22406601