Molecule card · MolClass #47457
3714387
3714387: 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
- 3714387Mitochondrial Fusion · compound_name
- MolClass ID
- 47457
- InChIKey
- CENKJJGWNPRFPZ-UHFFFAOYSA-N
- Canonical SMILES
- NC1=C(C(=O)CN1c2ccc3OCOc3(c2))c4ccccc4
- Standard InChI
- InChI=1S/C17H14N2O3/c18-17-16(11-4-2-1-3-5-11)13(20)9-19(17)12-6-7-14-15(8-12)22-10-21-14/h1-8H,9-10,18H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N3C=C([CH]C3)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.922
- 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 · 3714387