Molecule card · MolClass #42965
17413948
17413948: 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
- 17413948Mitochondrial Fusion · compound_name
- MolClass ID
- 42965
- InChIKey
- JSNSUHXPKBLWLK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)N3C(N)=C(C#N)C(c1cccnc1)C=2C(=O)CC(C)(C)CC=23
- Standard InChI
- InChI=1S/C19H23N5O/c1-19(2)8-14-17(15(25)9-19)16(12-6-5-7-22-11-12)13(10-20)18(21)24(14)23(3)4/h5-7,11,16H,8-9,21H2,1-4H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=CNC3=C2[CH]CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.534
- 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 · 17413948