Molecule card · MolClass #49033
24828108
24828108: 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
- 24828108Mitochondrial Fusion · compound_name
- MolClass ID
- 49033
- InChIKey
- WOZBNOZJIKZKLX-CAPFRKAQSA-N
- Canonical SMILES
- CC1=CC(CC(C)(C)C1)=NNC(NCCc2ccccc2)=S
- Standard InChI
- InChI=1S/C18H25N3S/c1-14-11-16(13-18(2,3)12-14)20-21-17(22)19-10-9-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22)/b20-16+
- Stored Murcko scaffold
- N(N[CH]NCCc1ccccc1)=C2C=CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.93
- 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 · 24828108