Molecule card · MolClass #42018
7967229
7967229: 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
- 7967229Mitochondrial Fusion · compound_name
- MolClass ID
- 42018
- InChIKey
- LMSAXKVRDCLBAU-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccccc5(NC(=O)C3=C(C)Nc1nc(nn1C3(c2cccnc2))c4cccs4)
- Standard InChI
- InChI=1S/C23H20N6O2S/c1-14-19(22(30)26-16-8-3-4-9-17(16)31-2)20(15-7-5-11-24-13-15)29-23(25-14)27-21(28-29)18-10-6-12-32-18/h3-13,20H,1-2H3,(H,26,30)(H,25,27,28)
- Stored Murcko scaffold
- n1cccc(c1)C2C([CH]Nc3ccccc3)=CNc4nc(nn42)-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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.522
- 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 · 7967229