Molecule card · MolClass #43464
857870
857870: 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
- 857870Mitochondrial Fusion · compound_name
- MolClass ID
- 43464
- InChIKey
- UVVRHHHXFCSGKN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N3C=CC(=O)C=2C(=O)CCCC=23
- Standard InChI
- InChI=1S/C16H15NO3/c1-20-12-7-5-11(6-8-12)17-10-9-15(19)16-13(17)3-2-4-14(16)18/h5-10H,2-4H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]C=3[CH]CCCC32
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
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.057
- 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 · 857870