Molecule card · MolClass #45071
17512973
17512973: 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
- 17512973Mitochondrial Fusion · compound_name
- MolClass ID
- 45071
- InChIKey
- KPIUDNAPQRCVPC-JMIUGGIZSA-N
- Canonical SMILES
- CC(=NNC(=O)c1cccs1)c2c(C)nn(c2(O))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C18H15N5O2S2/c1-10(20-21-16(24)14-8-5-9-26-14)15-11(2)22-23(17(15)25)18-19-12-6-3-4-7-13(12)27-18/h3-9,25H,1-2H3,(H,21,24)/b20-10-
- Stored Murcko scaffold
- N(=Cc1cnn(c1)-c2nc3ccccc3s2)N[CH]c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.472
- 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 · 17512973