Molecule card · MolClass #40676
22404939
22404939: 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
- 22404939Mitochondrial Fusion · compound_name
- MolClass ID
- 40676
- InChIKey
- TXMHKWJKJSMQKT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3N4CCCN4(C(N3(c2ccc(cc2)OC))=S)
- Standard InChI
- InChI=1S/C19H21N3O2S/c1-23-16-8-4-14(5-9-16)18-20-12-3-13-21(20)19(25)22(18)15-6-10-17(24-2)11-7-15/h4-11,18H,3,12-13H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N3N(CCC3)C2c4ccccc4
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.
- ZINC06737526#23451
- 17512591#38228
- Cc1ccc(cc1)C1N2CCCN2C(=O)N1c1ccccc1#151292
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 22404939