Molecule card · MolClass #40792
14740965
14740965: 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
- 14740965Mitochondrial Fusion · compound_name
- MolClass ID
- 40792
- InChIKey
- AVKHANSVJNOFPG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(OC)c1(OC))C3C(C#N)=C(N)Oc2cc(C)nc(O)c23
- Standard InChI
- InChI=1S/C19H19N3O5/c1-9-7-13-15(19(23)22-9)14(11(8-20)18(21)27-13)10-5-6-12(24-2)17(26-4)16(10)25-3/h5-7,14H,21H2,1-4H3,(H,22,23)
- Stored Murcko scaffold
- n1ccc2OC=CC(c3ccccc3)c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.762
- 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 · 14740965