Molecule card · MolClass #49018
24829748
24829748: 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
- 24829748Mitochondrial Fusion · compound_name
- MolClass ID
- 49018
- InChIKey
- PPYWMUJUBCIVKS-LGMDPLHJSA-N
- Canonical SMILES
- CN3c1ccccc1C(C)(C)C3(=CC(Nc2ccccc2)=S)
- Standard InChI
- InChI=1S/C19H20N2S/c1-19(2)15-11-7-8-12-16(15)21(3)17(19)13-18(22)20-14-9-5-4-6-10-14/h4-13H,1-3H3,(H,20,22)/b17-13-
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C=C2Nc3ccccc3C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.712
- 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 · 24829748