Molecule card · MolClass #42494
22405469
22405469: 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
- 22405469Mitochondrial Fusion · compound_name
- MolClass ID
- 42494
- InChIKey
- LVVKXRQZSRUVPY-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CCNC(Cc1ccc(O)cc1)c3(cc2(O))
- Standard InChI
- InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2NCCc3ccccc32
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.
- Laudanosine (R,S)#1465
- 18559-59-6#4001
- 18559-59-6#8982
- HMDB04087#24131
- 22405505#41562
- 7977227#45486
- 22405510#47340
- 22405502#47643
- COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O#156262
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.186
- 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 · 22405469