Molecule card · MolClass #37060
846110
846110: 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
- 846110Mitochondrial Fusion · compound_name
- MolClass ID
- 37060
- InChIKey
- RLSMASSECQDNRN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3COCC(C#N)=C3(c2(cc1(OC)))
- Standard InChI
- InChI=1S/C15H16N2O3/c1-18-13-5-10-3-4-17-9-20-8-11(7-16)15(17)12(10)6-14(13)19-2/h5-6H,3-4,8-9H2,1-2H3
- Stored Murcko scaffold
- O1CC=C2c3ccccc3CCN2C1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.669
- 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 · 846110