Molecule card · MolClass #43084
4258849
4258849: 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
- 4258849Mitochondrial Fusion · compound_name
- MolClass ID
- 43084
- InChIKey
- DMTOMYPJDYUMLG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)OC4=Nc3ncn(Cc2ccccc2)c3C(=O)N4(C)
- Standard InChI
- InChI=1S/C20H18N4O3/c1-23-19(25)17-18(21-13-24(17)12-14-7-4-3-5-8-14)22-20(23)27-16-10-6-9-15(11-16)26-2/h3-11,13H,12H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(ncn2Cc3ccccc3)nc1Oc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 4258849