Molecule card · MolClass #42983
22415921
22415921: 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
- 22415921Mitochondrial Fusion · compound_name
- MolClass ID
- 42983
- InChIKey
- XUIVHJSFGVQBHY-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1ncnn1C(c2cccnc2)C=3C(=O)Nc4cccnc4
- Standard InChI
- InChI=1S/C17H15N7O/c1-11-14(16(25)23-13-5-3-7-19-9-13)15(12-4-2-6-18-8-12)24-17(22-11)20-10-21-24/h2-10,15H,1H3,(H,23,25)(H,20,21,22)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]C2=CNc3ncnn3C2c4cnccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.029
- 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 · 22415921