Molecule card · MolClass #45599
3717069
3717069: 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
- 3717069Mitochondrial Fusion · compound_name
- MolClass ID
- 45599
- InChIKey
- YWRORAHZNCUEDP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(c1ccco1)c(C#N)c4nc2ccccc2n34
- Standard InChI
- InChI=1S/C17H11N3O/c1-11-9-12(16-7-4-8-21-16)13(10-18)17-19-14-5-2-3-6-15(14)20(11)17/h2-9H,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3ccc(cc13)-c4occc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.966
- 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 · 3717069