Molecule card · MolClass #40440
17386368
17386368: 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
- 17386368Mitochondrial Fusion · compound_name
- MolClass ID
- 40440
- InChIKey
- DMYNXIJWALEMKV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cnn(c1(C))c2cc(ncn2)Oc3ccccc3(C)
- Standard InChI
- InChI=1S/C17H16N4O2/c1-11-6-4-5-7-15(11)23-17-8-16(18-10-19-17)21-12(2)14(9-20-21)13(3)22/h4-10H,1-3H3
- Stored Murcko scaffold
- n1cnc(cc1Oc2ccccc2)-n3nccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- 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 · 17386368