Molecule card · MolClass #41552
17406645
17406645: 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
- 17406645Mitochondrial Fusion · compound_name
- MolClass ID
- 41552
- InChIKey
- PHBRBAMEJMBFFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(C)nc3c(c1(N))c(nn3(c2ccccc2))SC
- Standard InChI
- InChI=1S/C17H18N4O2S/c1-4-23-17(22)12-10(2)19-15-13(14(12)18)16(24-3)20-21(15)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,18,19)
- Stored Murcko scaffold
- n1cccc2cnn(-c3ccccc3)c12
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.978
- 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 · 17406645