Molecule card · MolClass #47070
7972264
7972264: 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
- 7972264Mitochondrial Fusion · compound_name
- MolClass ID
- 47070
- InChIKey
- VDAPNVZXLUHNHH-UHFFFAOYSA-N
- Canonical SMILES
- CCC4(C)(Cc1ccccc1C=3N=C2N(CC(C(=O)O)S2)C(=O)C=34)
- Standard InChI
- InChI=1S/C18H18N2O3S/c1-3-18(2)8-10-6-4-5-7-11(10)14-13(18)15(21)20-9-12(16(22)23)24-17(20)19-14/h4-7,12H,3,8-9H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- N1=C2SCCN2[CH]C3=C1c4ccccc4CC3
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.
- 7976530#42878
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 95.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.518
- 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 · 7972264