Molecule card · MolClass #47643
22405502
22405502: 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
- 22405502Mitochondrial Fusion · compound_name
- MolClass ID
- 47643
- InChIKey
- NKBBUUNAVOMVER-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CCNC(Cc1ccc(O)cc1)c3(cc2(OC))
- Standard InChI
- InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3
- 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
- 22405469#42494
- 7977227#45486
- 22405510#47340
- COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O#156262
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.507
- 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 · 22405502