Molecule card · MolClass #42895
4245223
4245223: 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
- 4245223Mitochondrial Fusion · compound_name
- MolClass ID
- 42895
- InChIKey
- MWYOTSASSPYXDS-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nnnn1C(c2cccnc2)C=3C(=O)Nc4ccccn4
- Standard InChI
- InChI=1S/C16H14N8O/c1-10-13(15(25)20-12-6-2-3-8-18-12)14(11-5-4-7-17-9-11)24-16(19-10)21-22-23-24/h2-9,14H,1H3,(H,18,20,25)(H,19,21,23)
- Stored Murcko scaffold
- n1nc2NC=C([CH]Nc3ncccc3)C(c4cnccc4)n2n1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.586
- 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 · 4245223