Molecule card · MolClass #36077
4259453
4259453: 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
- 4259453Mitochondrial Fusion · compound_name
- MolClass ID
- 36077
- InChIKey
- NNDJOLZOKXFLEA-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC=CC(=O)c2c(C)n(C)c(C)c12
- Standard InChI
- InChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3
- Stored Murcko scaffold
- C=1C=Cc2c[nH]cc2[CH]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.
- 858503#36357
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.313
- 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 · 4259453