Molecule card · MolClass #37371
17409625
17409625: 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
- 17409625Mitochondrial Fusion · compound_name
- MolClass ID
- 37371
- InChIKey
- AEQDVZGMJUNYLN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c1CCCn1c(c2ccccc2)c3(C(=O)OC)
- Standard InChI
- InChI=1S/C17H17NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc3n2CCC3
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.
- ZINC05664007#23468
- 49666087#30857
- 17409548#37825
- 17409337#38550
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.998
- 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 · 17409625