Molecule card · MolClass #36357
858503
858503: 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
- 858503Mitochondrial Fusion · compound_name
- MolClass ID
- 36357
- InChIKey
- XXPKVYVZDYHEMD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC1=CC=CC(=O)c2c(C)n(C)c(C)c12
- Standard InChI
- InChI=1S/C14H17NO2/c1-5-17-12-8-6-7-11(16)13-9(2)15(4)10(3)14(12)13/h6-8H,5H2,1-4H3
- 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.
- 4259453#36077
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.736
- 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 · 858503