Molecule card · MolClass #46010
864850
864850: 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
- 864850Mitochondrial Fusion · compound_name
- MolClass ID
- 46010
- InChIKey
- LKALWFVKIDDOPJ-UHFFFAOYSA-N
- Canonical SMILES
- O=P1(COc2ccccc2(OC1))Nc3ncccn3
- Standard InChI
- InChI=1S/C12H12N3O3P/c16-19(15-12-13-6-3-7-14-12)8-17-10-4-1-2-5-11(10)18-9-19/h1-7H,8-9H2,(H,13,14,15,16)
- Stored Murcko scaffold
- n1cccnc1NP2COc3ccccc3OC2
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
- 4
- 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
- 83.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.663
- 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 · 864850