Molecule card · MolClass #47079
14739786
14739786: 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
- 14739786Mitochondrial Fusion · compound_name
- MolClass ID
- 47079
- InChIKey
- VGRHSQIWYCNVBM-HNENSFHCSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)N=C3N(C)c2c(ccc(C)c2S3)OC
- Standard InChI
- InChI=1S/C18H18N2O3S/c1-11-8-9-14(23-4)15-16(11)24-18(20(15)2)19-17(21)12-6-5-7-13(10-12)22-3/h5-10H,1-4H3/b19-18-
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2Sc3ccccc3N2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 14739786