Molecule card · MolClass #49646
24788712
24788712: 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
- 24788712Mitochondrial Fusion · compound_name
- MolClass ID
- 49646
- InChIKey
- FAVNEIQETLCCMJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C2CCCN2C(Nc3ccc(C)c(c3)Cl)=S
- Standard InChI
- InChI=1S/C20H23ClN2O2S/c1-13-6-8-15(12-16(13)21)22-20(26)23-10-4-5-17(23)14-7-9-18(24-2)19(11-14)25-3/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,22,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CCCC2c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.929 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.103
- 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 · 24788712