Molecule card · MolClass #40007
24781179
24781179: 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
- 24781179Mitochondrial Fusion · compound_name
- MolClass ID
- 40007
- InChIKey
- MPCNLNRGIHYRBT-ONEGZZNKSA-N
- Canonical SMILES
- CC2=NNC(N(NC(=O)C=CC(=O)NN1C(=O)C(C)=NNC1=S)C2(=O))=S
- Standard InChI
- InChI=1S/C12H12N8O4S2/c1-5-9(23)19(11(25)15-13-5)17-7(21)3-4-8(22)18-20-10(24)6(2)14-16-12(20)26/h3-4H,1-2H3,(H,15,25)(H,16,26)(H,17,21)(H,18,22)/b4-3+
- Stored Murcko scaffold
- N1=C[CH]N([CH]N1)N[CH]C=C[CH]NN2[CH]C=NN[CH]2
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 211.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.488
- 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 · 24781179