Molecule card · MolClass #48209
14725707
14725707: 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
- 14725707Mitochondrial Fusion · compound_name
- MolClass ID
- 48209
- InChIKey
- XHUSRKMLMYGNOX-FYJGNVAPSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=NNC(=O)CC3N=C(Cc2ccccc2)NNC3(=O)
- Standard InChI
- InChI=1S/C20H21N5O2/c1-14-7-9-16(10-8-14)13-21-24-19(26)12-17-20(27)25-23-18(22-17)11-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,22,23)(H,24,26)(H,25,27)/b21-13+
- 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
- 3.612
- 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 · 14725707