Molecule card · MolClass #50580
17507984
17507984: 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
- 17507984Mitochondrial Fusion · compound_name
- MolClass ID
- 50580
- InChIKey
- VTVDTICTXMGUGN-JJIBRWJFSA-N
- Canonical SMILES
- CC2(C)(Cc1ccccc1C(=N2)C(=NNc3cccc(c3)Cl)C(N)=O)
- Standard InChI
- InChI=1S/C19H19ClN4O/c1-19(2)11-12-6-3-4-9-15(12)16(22-19)17(18(21)25)24-23-14-8-5-7-13(20)10-14/h3-10,23H,11H2,1-2H3,(H2,21,25)/b24-17+
- Stored Murcko scaffold
- N(=CC1=NCCc2ccccc12)Nc3ccccc3
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.
- 17505273#31864
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 79.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.501
- 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 · 17507984