Molecule card · MolClass #46398
24813492
24813492: 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
- 24813492Mitochondrial Fusion · compound_name
- MolClass ID
- 46398
- InChIKey
- GTVDAFCDCDJCTF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2(CC(NC(N2)=S)c3ccccc3Cl)c4ccc(O)cc4(O)
- Standard InChI
- InChI=1S/C23H21ClN2O3S/c1-29-16-9-6-14(7-10-16)23(18-11-8-15(27)12-21(18)28)13-20(25-22(30)26-23)17-4-2-3-5-19(17)24/h2-12,20,27-28H,13H2,1H3,(H2,25,26,30)
- Stored Murcko scaffold
- c1ccc(cc1)C2N[CH]NC(c3ccccc3)(c4ccccc4)C2
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.944 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.187
- 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 · 24813492