Molecule card · MolClass #41639
3715443
3715443: 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
- 3715443Mitochondrial Fusion · compound_name
- MolClass ID
- 41639
- InChIKey
- MIAMGPHWXPCMNO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)n2nc(C)c(c2(N))C4(O)(C(=O)Nc3ccccc34)
- Standard InChI
- InChI=1S/C18H18N6O2/c1-9-8-10(2)21-17(20-9)24-15(19)14(11(3)23-24)18(26)12-6-4-5-7-13(12)22-16(18)25/h4-8,26H,19H2,1-3H3,(H,22,25)
- Stored Murcko scaffold
- n1cccnc1-n2ncc(c2)C3[CH]Nc4ccccc43
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.
- 3712278#43046
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.634
- 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 · 3715443