Molecule card · MolClass #38484
859825
859825: 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
- 859825Mitochondrial Fusion · compound_name
- MolClass ID
- 38484
- InChIKey
- ASODCVVTIYBPJW-MRCUWXFGSA-N
- Canonical SMILES
- CN=C3c4c(c1ccccc1)c2cc(ccc2n4(CCN3(C)))OC
- Standard InChI
- InChI=1S/C20H21N3O/c1-21-20-19-18(14-7-5-4-6-8-14)16-13-15(24-3)9-10-17(16)23(19)12-11-22(20)2/h4-10,13H,11-12H2,1-3H3/b21-20-
- Stored Murcko scaffold
- c1ccc(cc1)-c2c3ccccc3n4c2[CH]NCC4
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
- 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
- 29.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.8
- 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 · 859825