Molecule card · MolClass #41626
3712762
3712762: 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
- 3712762Mitochondrial Fusion · compound_name
- MolClass ID
- 41626
- InChIKey
- QCNNKYQIYTZXJX-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC(CC1)n2nccc2(N)
- Standard InChI
- InChI=1S/C9H16N4/c1-12-6-3-8(4-7-12)13-9(10)2-5-11-13/h2,5,8H,3-4,6-7,10H2,1H3
- Stored Murcko scaffold
- n1cccn1C2CCNCC2
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.
- 843691#40290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.668
- 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 · 3712762