Molecule card · MolClass #42349
17412642
17412642: 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
- 17412642Mitochondrial Fusion · compound_name
- MolClass ID
- 42349
- InChIKey
- AGYIICBPHFMLLK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(N=C1N=C(N)c2ccccc12)c(C)c3
- Standard InChI
- InChI=1S/C16H15N3/c1-10-7-8-14(11(2)9-10)18-16-13-6-4-3-5-12(13)15(17)19-16/h3-9H,1-2H3,(H2,17,18,19)
- Stored Murcko scaffold
- N1=Cc2ccccc2C1=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.204
- 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 · 17412642