Molecule card · MolClass #47088
7968079
7968079: 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
- 7968079Mitochondrial Fusion · compound_name
- MolClass ID
- 47088
- InChIKey
- KWCNAJJDQZJXCI-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nc(CCCO)nn1C(c2cccc(O)c2)C=3(C(N)=O)
- Standard InChI
- InChI=1S/C16H19N5O3/c1-9-13(15(17)24)14(10-4-2-5-11(23)8-10)21-16(18-9)19-12(20-21)6-3-7-22/h2,4-5,8,14,22-23H,3,6-7H2,1H3,(H2,17,24)(H,18,19,20)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.072
- 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 · 7968079