Molecule card · MolClass #51094
17409012
17409012: 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
- 17409012Mitochondrial Fusion · compound_name
- MolClass ID
- 51094
- InChIKey
- KIGHANJKBGICIZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N=Nc2c(N)nn3c(O)cc(nc23)c4ccccc4
- Standard InChI
- InChI=1S/C19H16N6O/c1-12-7-9-14(10-8-12)22-23-17-18(20)24-25-16(26)11-15(21-19(17)25)13-5-3-2-4-6-13/h2-11,26H,1H3,(H2,20,24)
- Stored Murcko scaffold
- N(=Nc1cnn2ccc(nc12)-c3ccccc3)c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.278
- 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 · 17409012