Molecule card · MolClass #38978
858432
858432: 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
- 858432Mitochondrial Fusion · compound_name
- MolClass ID
- 38978
- InChIKey
- KFKMEUNGWSASTR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNc2ncnc3Oc4ccccc4(C=Nc23)
- Standard InChI
- InChI=1S/C18H14N4O/c1-2-6-13(7-3-1)10-20-17-16-18(22-12-21-17)23-15-9-5-4-8-14(15)11-19-16/h1-9,11-12H,10H2,(H,20,21,22)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3N=Cc4ccccc4Oc13
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.
- 14742251#39728
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.354
- 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 · 858432