Molecule card · MolClass #46941
17510871
17510871: 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
- 17510871Mitochondrial Fusion · compound_name
- MolClass ID
- 46941
- InChIKey
- XDLSZDRHOMMHOA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(NC(c1ccccc1Cl)N3(N=C2CCCCCC2))
- Standard InChI
- InChI=1S/C21H22ClN3O/c22-18-13-7-5-11-16(18)20-23-19-14-8-6-12-17(19)21(26)25(20)24-15-9-3-1-2-4-10-15/h5-8,11-14,20,23H,1-4,9-10H2
- Stored Murcko scaffold
- N(=C1CCCCCC1)N2[CH]c3ccccc3NC2c4ccccc4
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
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.667
- 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 · 17510871