Molecule card · MolClass #52447
852948
852948: 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
- 852948Mitochondrial Fusion · compound_name
- MolClass ID
- 52447
- InChIKey
- DDNVEWAIDHLLPI-UHFFFAOYSA-N
- Canonical SMILES
- CC2(OCC(Cn1ccnc1)O2)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C14H14Cl2N2O2/c1-14(12-3-2-10(15)6-13(12)16)19-8-11(20-14)7-18-5-4-17-9-18/h2-6,9,11H,7-8H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CC2OC(OC2)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.017
- 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 · 852948