Molecule card · MolClass #47244
843002
843002: 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
- 843002Mitochondrial Fusion · compound_name
- MolClass ID
- 47244
- InChIKey
- IIYHVMWJTSHQCY-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cccc2c(O)c(cnc12)C(=O)NCCN3CCOCC3
- Standard InChI
- InChI=1S/C18H23N3O3/c1-2-13-4-3-5-14-16(13)20-12-15(17(14)22)18(23)19-6-7-21-8-10-24-11-9-21/h3-5,12H,2,6-11H2,1H3,(H,19,23)(H,20,22)
- Stored Murcko scaffold
- n1cc([CH]NCCN2CCOCC2)cc3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.125
- 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 · 843002