Molecule card · MolClass #46299
22405136
22405136: 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
- 22405136Mitochondrial Fusion · compound_name
- MolClass ID
- 46299
- InChIKey
- XTNZCJYQMATSAZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNc1ccccc1)NNC=2CCCN=2
- Standard InChI
- InChI=1S/C12H16N4O/c17-12(16-15-11-7-4-8-13-11)9-14-10-5-2-1-3-6-10/h1-3,5-6,14H,4,7-9H2,(H,13,15)(H,16,17)
- Stored Murcko scaffold
- N1=C(NN[CH]CNc2ccccc2)CCC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.272
- 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 · 22405136