Molecule card · MolClass #42767
3714080
3714080: 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
- 3714080Mitochondrial Fusion · compound_name
- MolClass ID
- 42767
- InChIKey
- KBSMTXBDBDYBCR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(N)n(n1)c3nc(nc2ccccc23)c4cccnc4
- Standard InChI
- InChI=1S/C17H14N6/c1-11-9-15(18)23(22-11)17-13-6-2-3-7-14(13)20-16(21-17)12-5-4-8-19-10-12/h2-10H,18H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3c(n2)-n4nccc4
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
- 5
- 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
- 82.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.586
- 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 · 3714080