Molecule card · MolClass #45006
14740792
14740792: 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
- 14740792Mitochondrial Fusion · compound_name
- MolClass ID
- 45006
- InChIKey
- IXASHMYQZGCHIA-HYARGMPZSA-N
- Canonical SMILES
- CC(=NNC(=O)CC2N=C(Cc1ccccc1)NNC2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C20H21N5O2/c1-14(16-10-6-3-7-11-16)22-24-19(26)13-17-20(27)25-23-18(21-17)12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,21,23)(H,24,26)(H,25,27)/b22-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CC2N=C(NN[CH]2)Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.356
- 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 · 14740792