Molecule card · MolClass #38725
4246736
4246736: 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
- 4246736Mitochondrial Fusion · compound_name
- MolClass ID
- 38725
- InChIKey
- LVUUMIFXOMCNKZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3c(O)nc2c(nc(nc23)c4ccc(C)o4)C(N)=O
- Standard InChI
- InChI=1S/C18H15N5O3/c1-9-3-6-11(7-4-9)23-17-14(21-18(23)25)13(15(19)24)20-16(22-17)12-8-5-10(2)26-12/h3-8H,1-2H3,(H2,19,24)(H,21,25)
- Stored Murcko scaffold
- n1cc2ncn(c2nc1-c3occc3)-c4ccccc4
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.
- 24824153#34609
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.086
- 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 · 4246736