Molecule card · MolClass #46163
7965319
7965319: 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
- 7965319Mitochondrial Fusion · compound_name
- MolClass ID
- 46163
- InChIKey
- FHDDMBDVDYCNFN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3C(=C(C)Nc2nc(nn23)c4cccs4)C(=O)Nc5cccnc5
- Standard InChI
- InChI=1S/C24H22N6O3S/c1-14-20(23(31)27-16-6-4-10-25-13-16)21(15-8-9-17(32-2)18(12-15)33-3)30-24(26-14)28-22(29-30)19-7-5-11-34-19/h4-13,21H,1-3H3,(H,27,31)(H,26,28,29)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]C2=CNc3nc(nn3C2c4ccccc4)-c5sccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.169
- 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 · 7965319