Molecule card · MolClass #44691
16953962
16953962: 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
- 16953962Mitochondrial Fusion · compound_name
- MolClass ID
- 44691
- InChIKey
- AVDIWZOSENMFON-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)NC(=O)CSC4=Nc2ccccc2C3CC=NN34
- Standard InChI
- InChI=1S/C20H18N4O3S/c1-27-19(26)13-6-8-14(9-7-13)22-18(25)12-28-20-23-16-5-3-2-4-15(16)17-10-11-21-24(17)20/h2-9,11,17H,10,12H2,1H3,(H,22,25)
- Stored Murcko scaffold
- N1=CCC2c3ccccc3N=C(SC[CH]Nc4ccccc4)N12
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.
- 24828610#37135
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.889
- 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 · 16953962