Molecule card · MolClass #49037
24828120
24828120: 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
- 24828120Mitochondrial Fusion · compound_name
- MolClass ID
- 49037
- InChIKey
- BTKPJTKPADJEGS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2ccccc2(NC(NC1CCCCC1)=S)
- Standard InChI
- InChI=1S/C16H24N2S/c1-12(2)14-10-6-7-11-15(14)18-16(19)17-13-8-4-3-5-9-13/h6-7,10-13H,3-5,8-9H2,1-2H3,(H2,17,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NC2CCCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.713
- 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 · 24828120