Molecule card · MolClass #43079
22414373
22414373: 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
- 22414373Mitochondrial Fusion · compound_name
- MolClass ID
- 43079
- InChIKey
- RGNCTTCHKSTFFF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(C)cc1C4C(C#N)=C(N)N(c2cccnc2)C=3CCCC(=O)C=34
- Standard InChI
- InChI=1S/C20H20N6O/c1-12-15(11-25(2)24-12)18-14(9-21)20(22)26(13-5-4-8-23-10-13)16-6-3-7-17(27)19(16)18/h4-5,8,10-11,18H,3,6-7,22H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)N2C=CC(c3cn[nH]c3)C=4[CH]CCCC42
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
- 100.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.859
- 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 · 22414373