Molecule card · MolClass #40018
24780563
24780563: 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
- 24780563Mitochondrial Fusion · compound_name
- MolClass ID
- 40018
- InChIKey
- XJLNIXNDPVRNEC-YVLHZVERSA-N
- Canonical SMILES
- O=C3NN(C(=O)C3(=Cc1cnn(c1)c2ccccc2))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C19H13FN4O2/c20-14-6-8-16(9-7-14)24-19(26)17(18(25)22-24)10-13-11-21-23(12-13)15-4-2-1-3-5-15/h1-12H,(H,22,25)/b17-10-
- Stored Murcko scaffold
- n1cc(C=C2[CH]NN([CH]2)c3ccccc3)cn1-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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 24780563