Molecule card · MolClass #46197
4254974
4254974: 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
- 4254974Mitochondrial Fusion · compound_name
- MolClass ID
- 46197
- InChIKey
- HNYYJPNLHIOQDO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=2CC(=O)N(Cc1ccco1)C=2(C)
- Standard InChI
- InChI=1S/C12H13NO4/c1-8-10(12(15)16-2)6-11(14)13(8)7-9-4-3-5-17-9/h3-5H,6-7H2,1-2H3
- Stored Murcko scaffold
- o1cccc1CN2C=CC[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.103
- 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 · 4254974