Molecule card · MolClass #37489
24828443
24828443: 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
- 24828443Mitochondrial Fusion · compound_name
- MolClass ID
- 37489
- InChIKey
- ITQJJJMZHZKYRC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC=1CCCN=1)C2CC2
- Standard InChI
- InChI=1S/C8H13N3O/c12-8(6-3-4-6)11-10-7-2-1-5-9-7/h6H,1-5H2,(H,9,10)(H,11,12)
- Stored Murcko scaffold
- N1=C(NN[CH]C2CC2)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
- 4
- 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
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 167.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.348
- 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 · 24828443