Molecule card · MolClass #44313
7969466
7969466: 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
- 7969466Mitochondrial Fusion · compound_name
- MolClass ID
- 44313
- InChIKey
- XOEPVEZOXBZHQK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cc(O)nc(O)n1)NCC2CCCO2
- Standard InChI
- InChI=1S/C11H15N3O4/c15-9(12-6-8-2-1-3-18-8)4-7-5-10(16)14-11(17)13-7/h5,8H,1-4,6H2,(H,12,15)(H2,13,14,16,17)
- Stored Murcko scaffold
- n1cnc(cc1)C[CH]NCC2OCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.032
- 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 · 7969466