Molecule card · MolClass #42104
3711430
3711430: 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
- 3711430Mitochondrial Fusion · compound_name
- MolClass ID
- 42104
- InChIKey
- NRCWMRBKHVZROJ-UHFFFAOYSA-N
- Canonical SMILES
- OC13(CCCCC3(C(NCC1)c2ccccc2))
- Standard InChI
- InChI=1S/C15H21NO/c17-15-9-5-4-8-13(15)14(16-11-10-15)12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17H,4-5,8-11H2
- Stored Murcko scaffold
- c1ccc(cc1)C2NCCC3CCCCC23
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.
- 846430#27608
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.772
- 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 · 3711430