Molecule card · MolClass #44711
24824225
24824225: 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
- 24824225Mitochondrial Fusion · compound_name
- MolClass ID
- 44711
- InChIKey
- OBDXBNWUVFMJQQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n3nnc2C(=O)N(C=Nc23)CC(=O)Nc4cc(C)on4
- Standard InChI
- InChI=1S/C17H15N7O4/c1-10-6-13(21-28-10)19-14(25)8-23-9-18-16-15(17(23)26)20-22-24(16)11-4-3-5-12(7-11)27-2/h3-7,9H,8H2,1-2H3,(H,19,21,25)
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]Nc3nocc3)-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.806
- 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 · 24824225